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DOE OSTI2020

Materials Data on Mg10Si3(H2O9)2 by Materials Project

Mg10Si3O14(OH)4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are seven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Mg–O bond distances ranging from 2.03–2.29 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–56°. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Mg–O bond distances ranging from 1.99–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (2.09 Å) and four longer (2.16 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are two shorter (2.10 Å) and four longer (2.15 Å) Mg–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.81 Å) and two longer (1.93 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There is one shorter (1.66 Å) and three longer (1.67 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to five Mg2+ and one Si4+ atom to form OMg5Si octahedra that share a cornercorner with one OMg5Si octahedra, an edgeedge with one OMg5Si octahedra, and edges with six OMg4Si square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded to four Mg2+ and one Si4+ atom to form distorted OMg4Si square pyramids that share corners with two OMg4Si square pyramids, edges with three equivalent OMg5Si octahedra, and edges with two OMg4Si square pyramids. In the eighth O2- site, O2- is bonded to four Mg2+ and one Si4+ atom to form distorted OMg4Si square pyramids that share corners with two OMg4Si square pyramids, edges with three equivalent OMg5Si octahedra, and edges with two OMg4Si square pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Fe16O41 by Materials Project

Sr16Fe16O41 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Sr sites. In the first Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the second Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.78–2.82 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.77–2.84 Å. In the fourth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.95 Å. In the fifth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.96 Å. In the sixth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.85 Å. In the seventh Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the eighth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.80–2.82 Å. In the ninth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.84 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three equivalent FeO6 octahedra and corners with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Fe–O bond distances ranging from 1.85–2.01 Å. In the second Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.83–2.01 Å. In the third Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.01 Å. In the fourth Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three equivalent FeO6 octahedra and corners with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Fe–O bond distances ranging from 1.85–2.02 Å. In the sixth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.01 Å. In the seventh Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.83–2.01 Å. In the eighth Fe site, Fe is bonded to five O atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.00 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the fifth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the sixth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the eleventh O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the thirteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the fifteenth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the sixteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the eighteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the nineteenth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the twenty-first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twenty-second O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twenty-third O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2(MoO4)3 by Materials Project

Fe2(MoO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–39°. All Mo–O bond lengths are 1.79 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. 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 MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.04 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mo4P5O24 by Materials Project

Li3Mo4P5O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.05 Å) and one longer (2.13 Å) Li–O bond lengths. In the second 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 2.01–2.11 Å. In the third 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 2.00–2.66 Å. In the fourth 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 1.98–2.68 Å. In the fifth 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 2.00–2.10 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 2.04–2.15 Å. There are eight inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.14 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.13 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.14 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.14 Å. In the fifth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.13 Å. In the sixth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.14 Å. In the seventh Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.14 Å. In the eighth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.14 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. 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 four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. 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 MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. 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 MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are a spread of P–O bond distances ranging from 1.51–1.57 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 Mo5+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mo5+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mo5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo5+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La17Mn17O54 by Materials Project

La17Mn17O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.27 Å. In the second La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.40–3.21 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.45–3.17 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.15 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.20 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.46–3.15 Å. In the seventh La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.20 Å. In the eighth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.19 Å. In the ninth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the tenth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.80 Å. In the eleventh La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. In the twelfth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.19 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.15 Å. In the fourteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.44–3.18 Å. In the fifteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.45–3.17 Å. In the sixteenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.21 Å. In the seventeenth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.39–3.29 Å. There are seventeen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the second Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the third Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the fourth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fifth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the sixth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the seventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the eighth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the ninth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the tenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.89 Å) and four longer (2.00 Å) Mn–O bond length. There are fifty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the second O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the third O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the fifth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two La and two Mn atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to three La and two Mn atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two La and two Mn atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three La and two Mn atoms. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirtieth O site, O is bonded in a distorted linear geometry to three La and two Mn atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to three La and two Mn atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the thirty-eighth O site, O is bonded in a distorted linear geometry to three La and two Mn atoms. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to three La and two Mn atoms. In the fortieth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the forty-first O site, O is bonded in a 5-coordinate geometry to four La and two Mn atoms. In the forty-second O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the forty-third O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the forty-fourth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to three La and two Mn atoms. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the forty-seventh O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the forty-eighth O site, O is bonded in a 5-coordinate geometry to three La and two Mn atoms. In the forty-ninth O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fiftieth O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the fifty-first O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom. In the fifty-second O site, O is bonded in a 2-coordinate geometry to four La and two Mn atoms. In the fifty-third O site, O is bonded in a 3-coordinate geometry to four La and two Mn atoms. In the fifty-fourth O site, O is bonded in a 1-coordinate geometry to four La and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaMn2(WO6)2 by Materials Project

Sr3LaMn2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.04 Å. There are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Mn–O bond distances ranging from 2.16–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 2.13–2.24 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.50+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded to three Sr2+, one W+5.50+, and one Mn2+ atom to form distorted corner-sharing OSr3MnW square pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W+5.50+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W+5.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTi22Fe18PbO76 by Materials Project

UTi22Fe18PbO76 crystallizes in the triclinic P1 space group. The structure is three-dimensional. U is bonded to six O atoms to form UO6 octahedra that share corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of U–O bond distances ranging from 1.90–2.30 Å. There are twenty-two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.53 Å. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two FeO6 octahedra, corners with two FeO4 tetrahedra, edges with three TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the sixth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.36 Å. In the seventh Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.27 Å. In the tenth Ti site, Ti is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.40 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.55 Å. In the twelfth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Ti–O bond distances ranging from 1.81–2.22 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one UO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the sixteenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.34 Å. In the seventeenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.40 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the nineteenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.49 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ti–O bond distances ranging from 1.80–2.43 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Ti–O bond distances ranging from 1.77–2.20 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Fe–O bond distances ranging from 1.90–2.18 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Fe–O bond distances ranging from 1.82–2.00 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.39 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one FeO5 square pyramid, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Fe–O bond distances ranging from 1.89–2.13 Å. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Fe–O bond distances ranging from 1.82–2.00 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the eighth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Fe–O bond distances ranging from 1.89–2.28 Å. In the ninth Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.90–2.05 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–O bond distances ranging from 1.89–2.16 Å. In the twelfth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.56 Å. In the thirteenth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Fe–O bond distances ranging from 1.86–1.98 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the fifteenth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–66°. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.75–1.93 Å. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Fe–O bond distances ranging from 1.87–2.18 Å. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La9Mn11NiO36 by Materials Project

Sr3La9Mn11NiO36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. There are nine inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.04 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.99 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.58 Å. In the fifth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.56 Å. In the sixth La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.04 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.57 Å. In the eighth La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.14 Å. In the ninth La3+ site, La3+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.68 Å. There are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the second Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the sixth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the seventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the eighth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the ninth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the tenth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are three shorter (2.03 Å) and three longer (2.04 Å) Ni–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Mn+3.36+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.36+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.36+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.36+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three La3+, and two Mn+3.36+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.36+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.36+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two Mn+3.36+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two equivalent La3+, and two Mn+3.36+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Mn+3.36+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one La3+, and two Mn+3.36+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Mn+3.36+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.36+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.36+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.36+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one La3+, and two Mn+3.36+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Mn+3.36+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.36+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La4Mn5SnO18 by Materials Project

Ba2La4Mn5SnO18 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with two equivalent SnO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with two equivalent SnO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.17 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.83 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.98 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the fourth La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.92 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent SnO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Sn–O bond distances ranging from 2.06–2.10 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.20+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Mn+3.20+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.20+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Mn+3.20+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3La5Mn7CrO24 by Materials Project

Ca3La5CrMn7O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.87 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.02 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.01 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.98 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 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 two equivalent CrO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 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 two equivalent CrO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 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 two equivalent CrO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.43+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr3+, and one Mn+3.43+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Cr3+, and one Mn+3.43+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, one Cr3+, and one Mn+3.43+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Cr3+, and one Mn+3.43+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Cr3+, and one Mn+3.43+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Cr3+, and one Mn+3.43+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4La8Mn11SnO36 by Materials Project

Ba4La8Mn11SnO36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with six BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one SnO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.12 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with nine BaO12 cuboctahedra, a faceface with one SnO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with nine BaO12 cuboctahedra, faces with two equivalent SnO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.05 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.03 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.84 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.83 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.87 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.91 Å. In the sixth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with nine BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.92 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.83 Å. In the eighth La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.88 Å. There are eleven inequivalent Mn+3.27+ sites. In the first Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.04 Å. In the second Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the third Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the fourth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Mn–O bond distances ranging from 2.00–2.03 Å. In the fifth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, faces with two BaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the sixth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Mn–O bond distances ranging from 2.00–2.06 Å. In the seventh Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the eighth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the ninth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the tenth Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four MnO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the eleventh Mn+3.27+ site, Mn+3.27+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five MnO6 octahedra, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are three shorter (2.06 Å) and three longer (2.07 Å) Sn–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.27+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Mn+3.27+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Mn+3.27+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.27+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.27+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.27+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and two Mn+3.27+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.27+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, one Mn+3.27+, and one Sn4+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Mn+3.27+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.27+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, and two Mn+3.27+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, and two Mn+3.27+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, and two Mn+3.27+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Mn+3.27+, and one Sn4+ atom. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn+3.27+, and one Sn4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.27+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.27+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, and two Mn+3.27+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6La2Mn7CrO24 by Materials Project

Ca6La2CrMn7O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.79 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cr–O bond lengths. 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 corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. All Mn–O bond lengths are 1.96 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There is two shorter (1.95 Å) and four longer (1.96 Å) Mn–O bond length. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 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 two equivalent CrO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 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 two equivalent CrO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is two shorter (1.93 Å) and four longer (1.97 Å) Mn–O bond length. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 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 two equivalent CrO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.43+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.43+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Cr6+, and one Mn+3.43+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Cr6+, and one Mn+3.43+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Cr6+, and one Mn+3.43+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2La8Ti5Cr5O30 by Materials Project

Ca2La8Ti5Cr5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.88 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.83 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.80 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ti–O bond lengths are 2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ti–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.00 Å) and three longer (2.01 Å) Cr–O bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Cr–O bond lengths. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Cr–O bond lengths are 2.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.40+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr+2.40+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+2.40+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Cr+2.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2F7 by Materials Project

Li2Cu2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.35 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Li–F bond distances ranging from 1.91–2.29 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two equivalent LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–F bond distances ranging from 1.86–2.18 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra, a cornercorner with one CuF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cu–F bond distances ranging from 1.91–2.04 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Cu+2.50+ atom. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded to two equivalent Li1+ and two Cu+2.50+ atoms to form distorted edge-sharing FLi2Cu2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3N2O3 by Materials Project

Hf3N2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN2O4 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are one shorter (2.07 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.05–2.24 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are two shorter (2.10 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.31 Å. In the third Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are one shorter (2.04 Å) and two longer (2.14 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.03–2.39 Å. In the fourth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. Both Hf–N bond lengths are 2.15 Å. There are a spread of Hf–O bond distances ranging from 2.10–2.12 Å. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are two shorter (2.11 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.42 Å. In the sixth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are one shorter (2.04 Å) and one longer (2.22 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.25 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 trigonal pyramid, corners with two equivalent NHf4 trigonal pyramids, and edges with two equivalent NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one NHf4 trigonal pyramid, and edges with two equivalent OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 trigonal pyramid, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3N2O3 by Materials Project

Ti3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six equivalent TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are two shorter (2.00 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.95–2.21 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3N2O3 by Materials Project

Zr3N2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are one shorter (2.10 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.09–2.29 Å. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are a spread of Zr–O bond distances ranging from 2.12–2.34 Å. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Zr–N bond distances ranging from 2.08–2.17 Å. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the fourth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. Both Zr–N bond lengths are 2.18 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.17 Å. In the fifth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are two shorter (2.14 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.45 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are one shorter (2.07 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.12–2.30 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 trigonal pyramid, corners with two equivalent NZr4 trigonal pyramids, and edges with two equivalent NZr4 trigonal pyramids. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, and edges with two equivalent OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 trigonal pyramid, corners with two equivalent OZr4 trigonal pyramids, and edges with two equivalent NZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ti6N2O11 by Materials Project

Sr2Ti6N2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to three N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.95–3.22 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.24 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.76 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There is one shorter (1.87 Å) and two longer (1.97 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 2.01–2.35 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with four TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.83–2.21 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Ti–O bond distances ranging from 1.80–2.18 Å. In the fourth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with three TiNO5 octahedra and edges with four TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.31 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.32 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with four TiN3O3 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. The Ti–N bond length is 1.83 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to one Sr2+ and three Ti4+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two equivalent Sr2+ and two Ti4+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗