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Materials Data on NaLi3Fe4(SiO3)8 by Materials Project

NaLi3Fe4(SiO3)8 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.38 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.57 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.58 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.58 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the thirty-third O2- site, O2- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8ScFe7(SiO3)16 by Materials Project

Li8ScFe7(SiO3)16 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.57 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.57 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.59 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.57 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.22 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one F

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9LiFe10(SiO3)20 by Materials Project

Na9LiFe10(SiO3)20 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.28–2.50 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are seventeen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the tenth O site, O is bonded to one Li, two Fe, and one Si atom to form distorted edge-sharing OLiFe2Si tetrahedra. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Na, one Li, and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-fifth O site, O is bonded to one Li, two Fe, and one Si atom to form distorted edge-sharing OLiFe2Si tetrahedra. The O–Si bond length is 1.65 Å. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to two Na

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.42 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.49 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.53 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.52 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.49 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.52 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.49 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.31 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.42 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.19 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.15 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.19 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.39 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.38 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one OLi2MnP tetrahedra, a cornercorner with one OLi2VP trigonal pyramid, and an edgeedge with one OLi2MnP tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share a cornercorner with one OLi2MnP tetrahedra, corners with three OLi2MnP trigonal pyramids, and an edgeedge with one OLi2VP trigonal pyramid. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share a cornercorner with one OLi2MnP tetrahedra, a cornercorner with one OLi2VP trigonal pyramid, and an edgeedge with one OLi2MnP trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.30 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.49 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.51 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.50 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.48 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.53 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.50 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.47 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.38 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.20 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.15 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.18 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.38 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP tetrahedra that share corners with two OLi2VP trigonal pyramids and an edgeedge with one OLi2MnP trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted OLi2VP trigonal pyramids that share corners with two OLi2VP trigonal pyramids and an edgeedge with one OLi2MnP trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share corners with two OLi2VP trigonal pyramids and an edgeedge with one OLi2MnP tetrahedra. In the thirty-eighth O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi7Fe8(SiO3)16 by Materials Project

NaLi7Fe8(SiO3)16 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. There are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.61 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.62 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.59 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.20 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Fe3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Fe3+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coord

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3(SbO6)2 by Materials Project

Li5La3Sb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.83 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.82 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.63 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.64 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.65 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.83 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.66 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.79 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.72 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.67 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.77 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.70 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.80 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. In the seventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.72 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.75 Å. In the ninth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the tenth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the eleventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. In the twelfth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. There are eight inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the fifth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the sixth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the seventh Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the eighth Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2Sb octahedra that share corners with three OLi3La2Sb octahedra and a cornercorner with one OLi2La2Sb square pyramid. The corner-sharing octahedra tilt angles range from 0–56°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2Sb octahedra that share a cornercorner with one OLi3La2Sb octahedra, a cornercorner with one OLi2La2Sb square pyramid, and edges with two OLi3La2Sb octahedra. The corner-sharing octahedral tilt angles are 10°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted corner-sharing OLi3La2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form distorted OLi2La2Sb square pyramids that share a cornercorner with one OLi3La2Sb octahedra and an edgeedge with one OLi2La2Sb square pyramid. The corner-sharing octahedral tilt angles are 24°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the twenty-eighth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLi2La2Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-fourth O2- site, O2- is bonded to two Li1+, two La3+, and one Sb5+ atom to form distorted OLi2La2Sb square pyramids that share a cornercorner with one OLi3La2Sb octahedra and an edgeedge with one OLi2La2Sb square pyramid. The corner-sharing octahedral tilt angles are 19°. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Sb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Sb5+ atom. In the fortieth O2- site, O2- is bonded to three Li1+, two La3+, and one Sb5+ atom to form distorted OLi3La2S

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbPO5 by Materials Project

LiSbPO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the sixth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.35 Å. In the eighth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. There are eight inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.16–2.48 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Sb–O bond distances ranging from 2.18–2.48 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Sb–O bond distances ranging from 2.20–2.38 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 1.91–2.11 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Sb–O bond distances ranging from 1.91–2.14 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Sb–O bond distances ranging from 1.91–2.17 Å. In the seventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Sb–O bond distances ranging from 1.91–2.15 Å. In the eighth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sb–O bond distances ranging from 2.16–2.46 Å. There are eight inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the seventh P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P4+ site, P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sb5+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sb5+, and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8TiMn7(PO4)12 by Materials Project

Li8TiMn7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.12 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.06 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–44°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn21O40 by Materials Project

Li9Mn21O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (2.01 Å) and three longer (2.03 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are twenty-one inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.01–2.07 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the ninth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the tenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the eleventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.24 Å. In the twelfth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the thirteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the fourteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the sixteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventeenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the eighteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the nineteenth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the twentieth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.24 Å. In the twenty-first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.23 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OLiMn3 tetrahedra, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded to four Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded to four Mn+3.38+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OMn4 trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OMn4 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two OLiMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OMn4 tetrahedra, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OMn4 tetrahedra, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-sixth O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7Fe3O20 by Materials Project

Mn7Fe3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mn+4.43+ sites. In the first Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.15 Å. In the second Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. In the third Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.16 Å. In the fourth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the fifth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the sixth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.15 Å. In the seventh Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the eighth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the ninth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the tenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the eleventh Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the twelfth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the thirteenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.18 Å. In the fourteenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.18 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.53 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.40 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.40 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.45 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.40 Å. In the tenth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.16 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.17 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.17–2.48 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.40 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.79 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.16–2.41 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.42 Å. In the tenth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.15 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.11 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.16 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.17 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.43 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5La3Nb2O12 by Materials Project

Li5La3Nb2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.58 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 1.92–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.59 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.93–2.49 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.74 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.76 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two NbO6 octahedra, edges with two LiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 1.95–2.59 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.75 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.73 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.64 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.66 Å. In the fourth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.63 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.58 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. In the seventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.63 Å. In the ninth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.71 Å. In the tenth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.64 Å. In the twelfth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.69 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share edges with three LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.08 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Nb–O bond distances ranging from 2.01–2.09 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Nb–O bond distances ranging from 1.97–2.11 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted corner-sharing OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 20°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLi3La2Nb octahedra. The corner-sharing octahedra tilt angles range from 20–57°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+, two La3+, and one Nb5+ atom to form distorted OLi3La2Nb octahedra that share a cornercorner with one OLi3La2Nb octahedra, a cornercorner with one OLiLa2Nb tetrahedra, and a faceface with one OLi3La2Nb octahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Nb5+ atom. In the twenty-seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Co2(PO4)3 by Materials Project

Li5Co2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Li–O bond distances ranging from 1.98–2.28 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Li–O bond distances ranging from 1.98–2.27 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.69 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.35 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.86–2.12 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.37 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.38 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.01–2.38 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.26 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.25 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.26 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.27 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.38 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.38 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2(PO4)3 by Materials Project

Li5Mn2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.39 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.57 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.46 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.49 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.41 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.94 Å. In the seventeenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.71 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.34 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–2.09 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.67 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.42 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.36 Å. In the fifth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.78 Å. In the sixth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.48 Å. In the seventh Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.68 Å. In the eighth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.54 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one LiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form corner-sharing OLi2MnP trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+, one Mn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fourth O2- site

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–75°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.13 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with three MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–47°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to two Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11V8(PO4)12 by Materials Project

Li11V8(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.16 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.36 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.35 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. There are eight inequivalent V+3.12+ sites. In the first V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.97–2.13 Å. In the second V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the third V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.96–2.12 Å. In the fourth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. In the fifth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. In the sixth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. In the seventh V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.95–2.09 Å. In the eighth V+3.12+ site, V+3.12+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.95–2.11 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–40°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–44°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.12+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.12+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.12+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.12+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.12+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one V+3.12+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.12+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.12+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.12+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one V+3.12+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.12+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.12+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V+3.12+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.12+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.12+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a trigonal pyramidal geometry to two Li1+, one V+3.12+, and one P5+ atom. In the thirty-sixth O2- site, O2- is

36 MATERIALS SCIENCE↗