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Materials Data on Na2Ni2(B4O7)3 by Materials Project

Na2Ni2(B4O7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.77 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.32 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.34 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.35 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.36 Å. There are twenty-four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of B–O bond distances ranging from 1.42–1.57 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of B–O bond distances ranging from 1.42–1.57 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fourteenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of B–O bond distances ranging from 1.42–1.57 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the sixteenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventeenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eighteenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the nineteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twentieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the twenty-third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of B–O bond distances ranging from 1.42–1.57 Å. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ni2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ni2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ni2+, and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ni2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ni2+, and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ni2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ni2+, and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ni2+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ni2+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ni2+, and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ni2+, and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two B3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ni2+, and two B3+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa8SmTi10(SiO5)10 by Materials Project

NaCa8SmTi10(SiO5)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.74 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.67 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.63 Å. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.57 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ti–O bond distances ranging from 1.86–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.87–2.04 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.86–2.05 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sm3+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sm3+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Ti4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sm3+, one Ti4+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sm3+, one Ti4+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H22C10O3 by Materials Project

(CH2)6(CH)6(CH3)2(CH2O)4(CHO)2(H2)5 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of forty-eight hydrogen molecules, forty-eight methane molecules, forty-eight methane molecules, sixteen methane molecules, thirty-two methanol molecules, and sixteen methanol molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ta22O62 by Materials Project

La5Ta22O62 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.52 Å) and four longer (2.71 Å) La–O bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.58–2.78 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. In the fourth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.56–3.25 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.55–3.26 Å. There are nine inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the fourth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the fifth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the seventh Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the eighth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the ninth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. The O–Ta bond length is 1.99 Å. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.92 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.91 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one La and two equivalent Ta atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.98 Å. In the eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.94 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.09 Å. In the twelfth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the thirteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fourteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fifteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the sixteenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. The O–Ta bond length is 2.02 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.08 Å. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.96 Å. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.95 Å. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.05 Å. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-sixth O site, O is bonded to two La and two Ta atoms to form corner-sharing OLa2Ta2 tetrahedra. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the fortieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the forty-first O site, O is bonded in a distorted T-shaped geometry to one La and two equivalent Ta atoms. In the forty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Nb14ZnO42 by Materials Project

Li12Nb14ZnO42 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.32 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. There are fourteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.20 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.31 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the forty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNb2O7 by Materials Project

TiNb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NbO6 octahedra and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the second 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 1.77–2.39 Å. In the third 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 1.77–2.31 Å. In the fourth 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 1.79–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.82–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ti–O bond distances ranging from 1.81–2.35 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.38 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three TiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Nb–O bond distances ranging from 1.93–2.23 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Nb–O bond distances ranging from 1.91–2.10 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.31 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.39 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the twelfth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ti4+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the forty-first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the seventeenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the eighteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twentieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twenty-first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the twenty-fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the twenty-fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the twenty-seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the twenty-eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the twenty-ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the thirtieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fortieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the forty-second O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VFe(P2O7)2 by Materials Project

Li2VFe(P2O7)2 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 distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VFe(P2O7)2 by Materials Project

Li2VFe(P2O7)2 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 distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnV(P2O7)2 by Materials Project

LiVMn(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnV(P2O7)2 by Materials Project

LiVMn(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the third Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–49°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Nb14ZnO42 by Materials Project

Li12Nb14ZnO42 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.32 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. There are fourteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.85–2.25 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.30 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Nb14ZnO42 by Materials Project

Li13Nb14ZnO42 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.32 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. There are fourteen inequivalent Nb+4.93+ sites. In the first Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. In the second Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the third Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the fourth Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. In the fifth Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the sixth Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. In the seventh Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the eighth Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the ninth Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. In the tenth Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.93–2.15 Å. In the eleventh Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the twelfth Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In the thirteenth Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In the fourteenth Nb+4.93+ site, Nb+4.93+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.31 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.93+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.93+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.93+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.93+, and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.93+, and one Zn2+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.93+, and one Zn2+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the forty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms. In the forty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.93+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(PO4)3 by Materials Project

Li3Fe2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.68 Å. 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 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.38 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.73 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.70 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.70 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both Li–O bond lengths are 1.91 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.75 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.71 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the seventh Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Y7(Cu10O21)2 by Materials Project

Ba14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.00 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.49 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fifth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the sixth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventh Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.54 Å. In the eighth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.67 Å. In the ninth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. In the tenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.65 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the sixteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. In the seventeenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the eighteenth Cu site, Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.57 Å) Cu–O bond lengths. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. In the twentieth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.66 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fourth O site, O is bonded in a distorted octahedral geometry to four Ba and two Cu atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded in a distorted octahedral geometry to two Ba, two Y, and two Cu atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded in a 5-coordinate geometry to four Ba and one Cu atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14LiY7(Cu10O21)2 by Materials Project

LiBa14Y7(Cu10O21)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. There are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.98 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the sixth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the seventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the eighth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the ninth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the tenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the eleventh Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.98 Å. In the thirteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the fourteenth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. In the fifth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the sixth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. In the seventh Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. There are twenty inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a linear geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the fourth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.65 Å. In the sixth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.65 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. In the eleventh Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the twelfth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.80 Å. In the fifteenth Cu site, Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.81 Å. In the sixteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the seventeenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the eighteenth Cu site, Cu is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.58 Å. In the nineteenth Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.64 Å. In the twentieth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.97 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the second O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. In the third O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fourth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the sixth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the eleventh O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twelfth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fourteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the fifteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form a mixture of distorted corner and face-sharing OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the eighteenth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the nineteenth O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra and faces with two OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the twentieth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-second O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-third O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-fifth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to four Ba and one Cu atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the twenty-ninth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirtieth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-first O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-third O site, O is bonded to two Ba, two Y, and two Cu atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two OBa4LiCu octahedra, an edgeedge with one OBa2Y2Cu2 octahedra, and a faceface with one OBa2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°. In the thirty-fourth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-sixth O site, O is bonded in a 6-coordinate geometry to one Li, two Ba, two Y, and one Cu atom. In the thirty-seventh O site, O is bonded to one Li, four Ba, and one Cu atom to form distorted corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 53°. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to four Ba and two Cu atoms. In the fortieth O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-first O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms. In the forty-second O site, O is bonded in a 6-coordinate geometry to two Ba, two Y, and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn7Fe(PO4)12 by Materials Project

Li8Mn7Fe(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–1.97 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is one shorter (1.94 Å) and three longer (1.98 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent Mn+3.57+ sites. In the first Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the second Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.07 Å. In the third Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the fourth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.09 Å. In the fifth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. In the sixth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. 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 MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. 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 MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7Sn(PO4)12 by Materials Project

Li8Fe7Sn(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fifth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the seventh Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.02–2.11 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–37°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–43°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Li, one Sn, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Sn and one P atom. In the thirty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sn, and one P atom. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sn, and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one

36 MATERIALS SCIENCE↗