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DOE OSTI2020

Materials Data on La2PC by Materials Project

La2CP crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.72–3.13 Å. There are a spread of La–P bond distances ranging from 2.90–3.34 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.78–2.96 Å. There are a spread of La–P bond distances ranging from 2.92–3.38 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four C3- and three P3- atoms. There are a spread of La–C bond distances ranging from 2.62–3.05 Å. There are a spread of La–P bond distances ranging from 2.93–3.54 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to three C3- and three P3- atoms. There are a spread of La–C bond distances ranging from 2.75–2.84 Å. There are a spread of La–P bond distances ranging from 2.93–3.41 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two C3- and five P3- atoms. There are one shorter (2.67 Å) and one longer (2.87 Å) La–C bond lengths. There are a spread of La–P bond distances ranging from 2.91–3.43 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to six C3- and three P3- atoms. There are a spread of La–C bond distances ranging from 2.71–3.09 Å. There are one shorter (3.31 Å) and two longer (3.42 Å) La–P bond lengths. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to two C3- and five P3- atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) La–C bond lengths. There are a spread of La–P bond distances ranging from 2.90–3.42 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to four C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.69–2.82 Å. There are a spread of La–P bond distances ranging from 2.95–3.44 Å. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to two C3- and four P3- atoms. There are one shorter (2.71 Å) and one longer (2.85 Å) La–C bond lengths. There are a spread of La–P bond distances ranging from 2.90–3.37 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.61–3.04 Å. There are a spread of La–P bond distances ranging from 2.95–3.51 Å. In the eleventh La3+ site, La3+ is bonded in a 6-coordinate geometry to one C3- and five P3- atoms. The La–C bond length is 2.58 Å. There are a spread of La–P bond distances ranging from 2.93–3.29 Å. In the twelfth La3+ site, La3+ is bonded in a 6-coordinate geometry to one C3- and five P3- atoms. The La–C bond length is 2.71 Å. There are a spread of La–P bond distances ranging from 2.94–3.29 Å. In the thirteenth La3+ site, La3+ is bonded in a distorted octahedral geometry to three C3- and three P3- atoms. There are a spread of La–C bond distances ranging from 2.87–2.95 Å. There are two shorter (2.93 Å) and one longer (2.94 Å) La–P bond lengths. In the fourteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.62–3.08 Å. There are a spread of La–P bond distances ranging from 2.94–3.44 Å. In the fifteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.66–2.92 Å. There are a spread of La–P bond distances ranging from 2.93–3.45 Å. In the sixteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to three C3- and four P3- atoms. There are a spread of La–C bond distances ranging from 2.64–3.00 Å. There are a spread of La–P bond distances ranging from 2.92–3.46 Å. There are eight inequivalent C3- sites. In the first C3- site, C3- is bonded in a distorted pentagonal bipyramidal geometry to six La3+ and one C3- atom. The C–C bond length is 1.37 Å. In the second C3- site, C3- is bonded in a 7-coordinate geometry to six La3+ and one C3- atom. The C–C bond length is 1.37 Å. In the third C3- site, C3- is bonded in a 7-coordinate geometry to six La3+ and one C3- atom. The C–C bond length is 1.37 Å. In the fourth C3- site, C3- is bonded in a 7-coordinate geometry to six La3+ and one C3- atom. In the fifth C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. In the sixth C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. In the seventh C3- site, C3- is bonded in a 6-coordinate geometry to six La3+ and one C3- atom. The C–C bond length is 1.36 Å. In the eighth C3- site, C3- is bonded in a 7-coordinate geometry to six La3+ and one C3- atom. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the sixth P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the seventh P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms. In the eighth P3- site, P3- is bonded in a 8-coordinate geometry to eight La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ti3Si2GeO15 by Materials Project

Ca3Ti3GeSi2O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.30–2.61 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 2.29–2.60 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 2.30–2.61 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 2.29–2.61 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 2.27–2.68 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 2.27–2.68 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 2.29–2.70 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 2.30–2.70 Å. In the ninth 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 2.31–2.70 Å. In the tenth 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 2.30–2.70 Å. In the eleventh 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 2.29–2.68 Å. In the twelfth 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 2.29–2.68 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ti–O bond distances ranging from 1.81–2.06 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.81–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. All Ge–O bond lengths are 1.77 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. All Ge–O bond lengths are 1.77 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. There are eight 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 35–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. 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 35–52°. There is two shorter (1.65 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 34–52°. 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 35–52°. There is two shorter (1.65 Å) and two 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 35–52°. There is two shorter (1.65 Å) and two 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 35–52°. There is two shorter (1.64 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 35–52°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, 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 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ 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 two Ca2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. 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 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one 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 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the twenty-sixth O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn11(MoO4)12 by Materials Project

Na2Zn11(MoO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.39 Å. There are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of Mo–O bond distances ranging from 1.74–1.89 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–65°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Mo–O bond distances ranging from 1.74–1.87 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. There are eleven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.27 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.29 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.34 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.03–2.29 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.28 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.03–2.25 Å. In the ninth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. In the tenth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.22 Å. In the eleventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Zn2+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Co–O bond distances ranging from 2.10–2.24 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.09–2.24 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr4(PO4)6 by Materials Project

Li3Cr4(PO4)6 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 to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.48 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.46 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 1.93–2.50 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.64 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.51 Å. There are eight inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.08 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–1.98 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.07 Å. In the fifth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the sixth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three CrO6 octahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Cr–O bond length. In the seventh Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.07 Å. In the eighth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.09 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 LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li15Fe15SiO32 by Materials Project

Li15Fe15SiO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with five FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.31 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.10 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with seven FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with five FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. There are fifteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three FeO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three FeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with five LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.92 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.93 Å) Fe–O bond length. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.93 Å) Fe–O bond length. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.94 Å) Fe–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted OLi2FeSi tetrahedra that share corners with six OLi2Fe2 tetrahedra, corners with two equivalent OLi2FeSi trigonal pyramids, and an edgeedge with one OLi2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted OLi2FeSi trigonal pyramids that share corners with eight OLi2FeSi tetrahedra and an edgeedge with one OLi2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form distorted corner-sharing OLi2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Se3O10 by Materials Project

Cu4Se3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.98 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.48 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.56 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.31 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.27 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.69 Å. In the eighth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.35 Å. In the tenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. In the eleventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.23 Å. In the twelfth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.39 Å. In the thirteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.19 Å. In the fourteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.29 Å. In the fifteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.28 Å. In the sixteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.28 Å. There are twelve inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.77 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the fifth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the sixth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the seventh Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the eighth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the ninth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. In the tenth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the eleventh Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the twelfth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the thirty-fourth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the thirty-sixth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Se4+ atom. In the thirty-ninth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the fortieth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Co7O18 by Materials Project

Li4Ti2Co7O18 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 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.60 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.26 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.61 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CoO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–79°. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.76 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 2.15–2.36 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.56 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. There are fourteen inequivalent Co+3.43+ sites. In the first Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO5 trigonal bipyramids, edges with six CoO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.89–2.05 Å. In the second Co+3.43+ site, Co+3.43+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with six CoO6 octahedra and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Co–O bond distances ranging from 1.91–2.01 Å. In the third Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the fourth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.92 Å. In the fifth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. There is one shorter (1.89 Å) and five longer (1.90 Å) Co–O bond length. In the sixth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. In the seventh Co+3.43+ site, Co+3.43+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with six CoO6 octahedra and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the eighth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.77–2.03 Å. In the ninth Co+3.43+ site, Co+3.43+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with six CoO6 octahedra and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. In the tenth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.89–2.02 Å. In the eleventh Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the twelfth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the thirteenth Co+3.43+ site, Co+3.43+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, edges with four CoO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. In the fourteenth Co+3.43+ site, Co+3.43+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with six CoO6 octahedra and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Co+3.43+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.43+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Co+3.43+ atom to form distorted OLi2Ti2Co trigonal bipyramids that share corners with two equivalent OLi2Co3 trigonal pyramids and edges with two equivalent OLi2Ti2Co trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Co+3.43+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.43+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Co+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and two equivalent Co+3.43+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Co+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Co+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Co+3.43+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.43+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with three OLi2Ti2Co trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, and edges with three OLi2Ti2Co trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.43+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Co+3.43+ atoms to form distorted OLi2Co3 trigonal pyramids that share corners with two equivalent OLi2Ti2Co trigonal bipyramids, corners with two equivalent OLi2Co3 trigonal pyramids, and edges with two equivalent OLi2Ti2Co trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.43+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Co+3.43+ atom to form distorted OLi2Ti2Co trigonal bipyramids that share corners with two equivalent OLi2Co3 trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, and edges with three OLi2Co3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Co+3.43+ atom to form distorted OLi2Ti2Co trigonal bipyramids that share edges with two equivalent OLi2Ti2Co trigonal bipyramids and edges with two equivalent OLi2Co3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Co+3.43+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with six OLi2Co3 trigonal bipyramids and corners with two equivalent OLiCo3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.43+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Co+3.43+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Co+3.43+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br(O16F)3 by Materials Project

Sr20P12Br(O16F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.96 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.99 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.09 Å. In the sixth Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.59 Å. In the seventh Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.99 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.43 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. The Sr–Br bond length is 2.97 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.43–2.85 Å. The Sr–Br bond length is 2.95 Å. In the twelfth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. The Sr–F bond length is 2.45 Å. In the thirteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.85 Å. The Sr–Br bond length is 2.96 Å. In the fourteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. The Sr–F bond length is 2.43 Å. In the fifteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.92 Å. The Sr–F bond length is 2.52 Å. In the sixteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. The Sr–F bond length is 2.43 Å. In the seventeenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. The Sr–F bond length is 2.44 Å. In the eighteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.52 Å. In the nineteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. The Sr–F bond length is 2.43 Å. In the twentieth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. The Sr–F bond length is 2.52 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. Br is bonded in a 3-coordinate geometry to three Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Sr atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Sr atoms. In the third F site, F is bonded in a trigonal planar geometry to three Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Ca4Mg15(SiO3)24 by Materials Project

K2Na2Ca4Mg15(SiO3)24 is Esseneite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. In the second K site, K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.64–3.34 Å. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.94 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.09 Å) and four longer (2.11 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Na, and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Na, and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Na, and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Na, and two Si atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the thirty-fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the thirty-fifth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-sixth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-seventh O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-ninth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fortieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the forty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the forty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Pb11O17 by Materials Project

Pb11Si3O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.38 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.11 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.99 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.99 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.36 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.81 Å. In the eighth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share corners with two SiO4 tetrahedra, a cornercorner with one PbO4 trigonal pyramid, and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.28–2.61 Å. In the ninth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share a cornercorner with one SiO4 tetrahedra, corners with two PbO4 trigonal pyramids, and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.32–2.43 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.66 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.27 Å) Pb–O bond lengths. In the twelfth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.78 Å. In the thirteenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.89 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.16 Å. In the fifteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–3.10 Å. In the sixteenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.15 Å. In the seventeenth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share corners with two SiO4 tetrahedra and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Pb–O bond distances ranging from 2.29–2.52 Å. In the eighteenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.14 Å. In the nineteenth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with three SiO4 tetrahedra and edges with two PbO4 trigonal pyramids. There are a spread of Pb–O bond distances ranging from 2.26–2.73 Å. In the twentieth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.57 Å. In the twenty-first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–3.09 Å. In the twenty-second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.29 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO5 square pyramid, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one PbO4 trigonal pyramid. There is two shorter (1.65 Å) and two 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 a cornercorner with one PbO5 square pyramid, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24TiCr11O36 by Materials Project

Li24TiCr11O36 is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.09 Å) and two longer (2.11 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.08 Å) and two longer (2.12 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are eleven inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.93–1.98 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.00 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4TiCr octahedra and edges with twelve OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form OLi4Cr2 octahedra that share corners with six OLi4Cr2 octahedra and edges with twelve OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Co9(MoO4)12 by Materials Project

Na4Co9(MoO4)12 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 to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.28–2.51 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Na–O bond distances ranging from 2.36–2.41 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Na–O bond distances ranging from 2.35–2.43 Å. There are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of Mo–O bond distances ranging from 1.74–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 19–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 18–56°. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and corners with three NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–65°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are nine inequivalent Co+2.22+ sites. In the first Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.06–2.15 Å. In the second Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.18 Å. In the third Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. In the fourth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.99–2.24 Å. In the fifth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 1.99–2.26 Å. In the sixth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 1.87–2.39 Å. In the seventh Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 1.86–2.37 Å. In the eighth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.19 Å. In the ninth Co+2.22+ site, Co+2.22+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.29 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Co+2.22+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co+2.22+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+2.22+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+2.22+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Co+2.22+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Co–O bond distances ranging from 2.10–2.24 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.09–2.24 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 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, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Ga3Fe31 by Materials Project

Sm4Fe31Ga3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to seventeen Fe and two Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.38 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Sm–Fe bond distances ranging from 3.04–3.32 Å. The Sm–Ga bond length is 3.12 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.32 Å. There are a spread of Sm–Ga bond distances ranging from 3.18–3.30 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.37 Å. There are a spread of Sm–Ga bond distances ranging from 3.19–3.25 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.76 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, twelve Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. The Fe–Ga bond length is 2.68 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. Both Fe–Ga bond lengths are 2.68 Å. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.65 Å. The Fe–Ga bond length is 2.65 Å. In the sixth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with three FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. The Fe–Ga bond length is 2.59 Å. In the eighth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, edges with five FeSm3Fe9 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–Ga bond length is 2.59 Å. In the ninth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with nineteen FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with four GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. There are one shorter (2.59 Å) and one longer (2.65 Å) Fe–Ga bond lengths. In the tenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.68 Å. The Fe–Ga bond length is 2.66 Å. In the eleventh Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. The Fe–Ga bond length is 2.59 Å. In the twelfth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with nineteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with three FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm3Ga2Fe7 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.66 Å. The Fe–Ga bond length is 2.65 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. The Fe–Ga bond length is 2.66 Å. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. The Fe–Ga bond length is 2.59 Å. In the sixteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with five FeSm3GaFe8 cuboctahedra, faces with four GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. There are one shorter (2.59 Å) and one longer (2.63 Å) Fe–Ga bond lengths. In the seventeenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with seventeen FeSm3GaFe8 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2GaFe9 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.50 Å. In the eighteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with nineteen FeSm3Fe9 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are two shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.50 Å. In the nineteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share a cornercorner with one GaSm3Fe9 cuboctahedra, corners with twenty FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.47 Å) Fe–Fe bond lengths. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Ga bond lengths. In the twentieth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with two GaSm3Fe9 cuboctahedra, corners with eighteen FeSm3Fe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.48 Å. The Fe–Ga bond length is 2.49 Å. In the twenty-first Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with sixteen FeSm3GaFe8 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. In the twenty-second Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with nineteen FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. The Fe–Ga bond length is 2.50 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty FeSm3GaFe8 cuboctahedra, edges with two GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with fifteen FeSm2Fe10 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-one FeSm2Fe10 cuboctahedra, edges with three GaSm3Fe9 cuboctahedra, edges with six FeSm3Ga2Fe7 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with fourteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-two FeSm2GaFe9 cuboctahedra, edges with three GaSm3Fe9 cuboctahedra, edges with seven FeSm3GaFe8 cuboctahedra, faces with three GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with four GaSm3Fe9 cuboctahedra, corners with seventeen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, faces with two GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. The Fe–Ga bond length is 2.54 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2Fe10 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with eight FeSm3GaFe8 cuboctahedra, a faceface with one GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form Fe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ni7P5 by Materials Project

La3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.96 Å) and four longer (3.06 Å) La–P bond lengths. In the second La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of La–P bond distances ranging from 2.97–3.07 Å. In the third La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.06 Å. In the fourth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.05 Å. In the fifth La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (3.05 Å) and four longer (3.06 Å) La–P bond lengths. In the sixth La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are four shorter (3.05 Å) and two longer (3.06 Å) La–P bond lengths. In the seventh La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.06 Å. In the eighth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.06 Å. In the ninth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.06 Å. In the tenth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.03–3.06 Å. In the eleventh La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.07 Å. In the twelfth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.03–3.06 Å. There are twenty-eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.39 Å. In the eighth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent LaP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the ninth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.42 Å. In the tenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the eleventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. In the twelfth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.40 Å. In the thirteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the fourteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the fifteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the sixteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.34 Å) Ni–P bond lengths. In the seventeenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.30 Å) and one longer (2.35 Å) Ni–P bond lengths. In the eighteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the nineteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.42 Å) Ni–P bond lengths. In the twentieth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.41 Å. In the twenty-first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–P bond lengths. In the twenty-second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.38 Å) Ni–P bond lengths. In the twenty-fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-fifth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.40 Å) Ni–P bond lengths. In the twenty-sixth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-seventh Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.15 Å) and two longer (2.37 Å) Ni–P bond lengths. In the twenty-eighth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six La+2.67+ and three Ni1+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six La+2.67+ and three Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four La+2.67+ and five Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four La+2.67+ and five Ni1+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.11–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Co–O bond distances ranging from 2.10–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.09–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.09–2.23 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, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 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, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd10Se12(Cl2O9)4 by Materials Project

SrNd10Se12(O9Cl2)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.61 Å. There are a spread of Sr–Cl bond distances ranging from 3.07–3.26 Å. There are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.46 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.80 Å. In the third Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.75 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.81 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.74 Å. In the sixth Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.69 Å. In the seventh Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.67 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.88–3.13 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.04 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.48 Å. There are a spread of Nd–Cl bond distances ranging from 2.87–3.14 Å. There are twelve inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the fifth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the sixth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the seventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the eighth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the ninth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the tenth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the eleventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the twelfth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Se4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Se4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Se4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Sr2+ and one Nd3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one Nd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Nd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to one Sr2+ and one Nd3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two Nd3+ atoms.

36 MATERIALS SCIENCE↗