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DOE OSTI2020

Materials Data on Li5Sm3(SbO6)2 by Materials Project

Li5Sm3(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.43 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.43 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.16 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 1.80–2.52 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.71 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.52 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.36 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.65 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.74 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Li–O bond distances ranging from 1.88–1.95 Å. In the fifteenth 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 1.81–2.26 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.74 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.88–1.96 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.75 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.41 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.15 Å. There are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.58 Å. In the fourth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.64 Å. In the fifth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.66 Å. In the sixth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.66 Å. In the seventh Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. In the eighth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.67 Å. In the ninth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.60 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.68 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.81 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.62 Å. There are eight inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the seventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. In the eighth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLiSm2Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form distorted corner-sharing OLiSm2Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form distorted corner-sharing OLiSm2Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLiSm2Sb tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Sm3+, and one Sb5+ atom to form distorted corner-sharing OLiSm2Sb tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sm3+, and one Sb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted octahedral geometry to three Li1+, two Sm3+, and one Sb5+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Sm3+, and one Sb5+ atom. In the forty-fir

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Fe10(SiO3)20 by Materials Project

Na9Fe10(SiO3)20 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.19 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a distorted tetrahedral geometry to one Na, two Fe, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-fifth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Co2(PO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTeO3 by Materials Project

SrTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.15 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.16 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.14 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.57 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.94 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.95 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.58 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.82 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.99 Å. There are twenty-four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.82 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the seventh Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the eighth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the ninth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. In the tenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the eleventh Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the twelfth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the thirteenth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.83 Å. In the fourteenth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fifteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the sixteenth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the seventeenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the eighteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.85 Å. In the nineteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the twentieth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the twenty-first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the twenty-second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. In the twenty-third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the twenty-fourth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Te4+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two Sr2+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbSiO5 by Materials Project

RbNbSiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.48 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.48 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.48 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.48 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.17 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.17 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.17 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.17 Å. In the thirteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.09 Å. In the fourteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.09 Å. In the fifteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.09 Å. In the sixteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.09 Å. There are sixteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the sixteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 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 corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one 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 two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one longer (1.67 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 two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is three shorter (1.63 Å) and one 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 two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(MoO2)9 by Materials Project

Mo(Pr10Mo22O45)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two molybdenum molecules and one Pr10Mo22O45 framework. In the Pr10Mo22O45 framework, there are fourteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.88 Å. In the third Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.49 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.27–2.51 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–3.01 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–3.07 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–3.04 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–3.01 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.73 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.96 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.95 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.00 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.88 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.91 Å. There are twenty-seven inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the fourth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra and corners with two MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the fifth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the sixth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.13 Å. In the seventh Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Mo–O bond lengths. In the eighth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.17 Å. In the ninth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. In the tenth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.09–2.19 Å. In the eleventh Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the twelfth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the thirteenth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.16 Å. In the fourteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.15 Å. In the fifteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.14 Å. In the sixteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.15 Å. In the seventeenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.26 Å. In the eighteenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the nineteenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the twentieth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO5 square pyramids, edges with two MoO6 octahedra, and edges with three MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the twenty-first Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO5 square pyramids, edges with two equivalent MoO6 octahedra, and edges with three MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.17 Å. In the twenty-second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.15 Å) Mo–O bond lengths. In the twenty-third Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO5 square pyramids and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.09–2.15 Å. In the twenty-fourth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO5 square pyramids and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. In the twenty-fifth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the twenty-sixth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the twenty-seventh Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.18 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mo+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the eighth O2- site, O2- is bonded to one Pr3+ and three Mo+2.67+ atoms to form distorted corner-sharing OPrMo3 tetrahedra. In the ninth O2- site, O2- is bonded to one Pr3+ and three Mo+2.67+ atoms to form distorted OPrMo3 tetrahedra that share corners with three OPr4 tetrahedra and edges with two equivalent OPr2Mo2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the eleventh O2- site, O2- is bonded to two Pr3+ and two Mo+2.67+ atoms to form distorted OPr2Mo2 tetrahedra that share corners with two equivalent OPr4 tetrahedra, corners with two OPrMo3 trigonal pyramids, and an edgeedge with one OPr2Mo2 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Pr3+ atoms to form corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with four OPrMo3 tetrahedra and corners with two equivalent OPr2Mo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the sixteenth O2- site, O2- is bonded to four Pr3+ atoms to form corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to two Pr3+ and two Mo+2.67+ atoms to form distorted OPr2Mo2 trigonal pyramids that share corners with four OPr2Mo2 tetrahedra, an edgeedge with one OPrMo3 tetrahedra, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and two Mo+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and two Mo+2.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+ and three Mo+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+ and three Mo+2.67+ atoms. In the twenty-sixth O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Zn3(PS4)4 by Materials Project

Li6Zn3(PS4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.69 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.76 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with three ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.54–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.57–2.65 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.50 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.46 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.53 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.48 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.51 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.45 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.45 Å. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.47 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.46 Å. In the eighteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.46 Å. In the nineteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.50 Å. In the twenty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.48 Å. In the twenty-second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.44 Å. In the twenty-third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.44 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. There are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.38 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.38 Å. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.38 Å. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.31–2.42 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the seventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the eighth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. In the ninth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.11 Å. In the tenth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.13 Å. In the eleventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the twelfth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(Cu3Si2)7 by Materials Project

Li22(Cu3Si2)7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Cu+1.24+ and three Si+3.43- atoms. There are a spread of Li–Cu bond distances ranging from 2.53–2.57 Å. There are one shorter (2.58 Å) and two longer (2.62 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.71–2.88 Å. In the fourth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge and corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.79–2.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.70–3.06 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.82 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–3.06 Å. In the eighth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.76–2.85 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.75–2.96 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.88 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.97 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–3.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form distorted corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.74–2.85 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.91 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.95 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.81–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.77–2.97 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.82 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Cu+1.24+ and three Si+3.43- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–Cu bond lengths. There are a spread of Li–Si bond distances ranging from 2.62–2.68 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.78–2.87 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.57–2.71 Å. There are twenty-one inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.38 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.36–2.50 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.43–2.50 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Cu–Si bond lengths. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.43 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.47 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.49 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.33–2.37 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.31–2.51 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Cu–Si bond lengths. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.29–2.43 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.45 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to two Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Cu–Si bond lengths. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.55 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are fourteen inequivalent Si+3.43- sites. In the first Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu5 cuboctahedra and faces with seven SiLi7Cu4Si cuboctahedra. In the second Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to five Li1+, two Cu+1.24+, and three Si+3.43- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.71 Å. In the third Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. The Si–Si bond length is 2.73 Å. In the fourth Si+3.43- site, Si+3.43- is bonded to seven Li1+, four Cu+1.24+, and one Si+3.43- atom to form distorted SiLi7Cu4Si cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi7Cu4Si cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. The Si–Si bond length is 2.65 Å. In the fifth Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form distorted SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu4Si cuboctahedra, an edgeedge with one SiLi6Cu5Si cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the sixth Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to three Li1+, two Cu+1.24+, and three Si+3.43- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+3.43- site, Si+3.43- is bonded to five Li1+, six Cu+1.24+, and one Si+3.43- atom to form distorted SiLi5Cu6Si cuboctahedra that share corners with three SiLi7Cu5 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eighth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share corners with five SiLi6Cu6 cuboctahedra and faces with five SiLi7Cu5 cuboctahedra. In the ninth Si+3.43- site, Si+3.43- is bonded to six Li1+, five Cu+1.24+, and one Si+3.43- atom to form a mixture of distorted edge, corner, and face-sharing SiLi6Cu5Si cuboctahedra. In the tenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share a cornercorner with one SiLi6Cu6 cuboctahedra, edges with two SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eleventh Si+3.43- site, Si+3.43- is bonded to eight Li1+ and four Cu+1.24+ atoms to form distorted SiLi8Cu4 cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi8Cu4 cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. In the twelfth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. In the thirteenth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to seven Li1+, four Cu+1.24+, and one Si+3.43- atom. In the fourteenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form SiLi7Cu5 cuboctahedra that share corners with three SiLi6Cu6 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5GeN3 by Materials Project

Li5GeN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.46 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.18 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.31 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.20 Å. In the tenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with fourteen LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.13 Å. In the eleventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.36 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.33 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.22 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.96–2.50 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.53 Å. In the seventeenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, edges with four LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.04–2.24 Å. In the eighteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.21 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.49 Å. In the twentieth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with nine LiN4 tetrahedra, edges with two GeN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.09–2.12 Å. In the twenty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.20 Å. In the twenty-second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with eight LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, edges with four LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.98–2.19 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.38 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.22 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two LiN4 tetrahedra, and edges with two GeN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.19 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.27 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.20 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.31 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eight LiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.31 Å. In the thirtieth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.23 Å. In the thirty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.20 Å. In the thirty-second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.27 Å. In the thirty-third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.23 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four GeN4 tetrahedra, corners with ten LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the thirty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.22 Å. In the thirty-sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two GeN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.26 Å. In the thirty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three GeN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.19 Å. In the thirty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.93–2.56 Å. In the thirty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two GeN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd9Ti10O30 by Materials Project

Nd9Ti10O30 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Nd+2.89+ sites. In the first Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.81 Å. In the second Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.84 Å. In the third Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.75 Å. In the fourth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. In the fifth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.75 Å. In the sixth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. In the seventh Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.77 Å. In the eighth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.76 Å. In the ninth Nd+2.89+ site, Nd+2.89+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.96 Å. In the tenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the eleventh Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the twelfth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. In the thirteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.83 Å. In the fourteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.06 Å. In the fifteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.77 Å. In the sixteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.77 Å. In the seventeenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.68 Å. In the eighteenth Nd+2.89+ site, Nd+2.89+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.74 Å. There are twenty inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–31°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the sixth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the eighth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the ninth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the tenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. In the eleventh Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the twelfth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the thirteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the fourteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. In the fifteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. In the sixteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. In the seventeenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the eighteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the nineteenth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–31°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the twentieth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the second O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the sixth O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the eighteenth O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ti2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-second O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted edge-sharing ONd2Ti2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-first O2- site, O2- is bonded to two Nd+2.89+ and two Ti+3.40+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.89+ and two Ti+3.40+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.89+ and tw

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr7Sc5Si6(PO6)12 by Materials Project

Na17Sc5Zr7Si6(PO6)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.73 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.78 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.72 Å. In the fifth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.69 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–3.00 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.78 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the ninth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.69 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.52 Å) and two longer (2.67 Å) Na–O bond lengths. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.52–2.78 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.77 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.94 Å. In the fourteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.68 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.71 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.75 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.77 Å. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.93–2.30 Å. In the second Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.29 Å. In the third Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.28 Å. In the fourth Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.26 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.24 Å. There are seven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.24 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.27 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.24 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. 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 two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. All P–O bond lengths are 1.55 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. 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 to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.38 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.39 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.31 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.77 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.76 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.30 Å. There are sixteen 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 PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.64 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the tenth 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 PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the sixteenth 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 PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm8Al53Si17Ru12 by Materials Project

Sm8Ru12Al53Si17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.16–3.23 Å. All Sm–Si bond lengths are 2.99 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.15–3.24 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Sm–Si bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.13–3.25 Å. All Sm–Si bond lengths are 2.98 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.26 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the fifth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.25 Å. All Sm–Si bond lengths are 2.97 Å. In the sixth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.24 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the seventh Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.15–3.24 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the eighth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.24 Å. There are two shorter (2.98 Å) and one longer (2.99 Å) Sm–Si bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.47–2.63 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.46–2.63 Å. In the third Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.45–2.63 Å. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.47–2.62 Å. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.63 Å. The Ru–Si bond length is 2.40 Å. In the sixth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.60–2.62 Å. The Ru–Si bond length is 2.39 Å. In the seventh Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.64 Å. The Ru–Si bond length is 2.40 Å. In the eighth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.63 Å. The Ru–Si bond length is 2.40 Å. In the ninth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.58–2.62 Å. The Ru–Si bond length is 2.39 Å. In the tenth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.65 Å. The Ru–Si bond length is 2.40 Å. In the eleventh Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.60–2.62 Å. The Ru–Si bond length is 2.39 Å. In the twelfth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.58–2.63 Å. The Ru–Si bond length is 2.41 Å. There are fifty-three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and one Si atom. The Al–Si bond length is 2.59 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and one Si atom. The Al–Al bond length is 2.75 Å. The Al–Si bond length is 2.58 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and one Si atom. The Al–Si bond length is 2.58 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are two shorter (2.75 Å) and two longer (2.90 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.58–2.77 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.74 Å. There are one shorter (2.58 Å) and one longer (2.91 Å) Al–Si bond lengths. In the sixth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. There are one shorter (2.60 Å) and one longer (2.86 Å) Al–Si bond lengths. In the seventh Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.75 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.81 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.80 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and three Si atoms. The Al–Al bond length is 2.77 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.77 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.77 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.76 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.79 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.57–2.88 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.59–2.82 Å. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, three Al, and three Si atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.58–2.89 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.74 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.86 Å. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.59 Å) and one longer (2.88 Å) Al–Si bond lengths. In the seventeenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. The Al–Al bond length is 2.73 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.83 Å. In the eighteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and two Si atoms. The Al–Al bond length is 2.75 Å. There are one shorter (2.59 Å) and one longer (2.88 Å) Al–Si bond lengths. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.59–2.75 Å. In the twentieth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.75 Å. There are one shorter (2.59 Å) and one longer (2.89 Å) Al–Si bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.76 Å. There are one shorter (2.60 Å) and one longer (2.86 Å) Al–Si bond lengths. In the twenty-second Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and two Si atoms. There are one shorter (2.58 Å) and one longer (2.83 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and one Si atom. Both Al–Al bond lengths are 2.77 Å. The Al–Si bond length is 2.60 Å. In the twenty-fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and two Si atoms. There are one shorter (2.58 Å) and one longer (2.88 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.90 Å. The Al–Si bond length is 2.64 Å. In the twenty-sixth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. The Al–Al bond length is 2.91 Å. The Al–Si bond length is 2.64 Å. In the twenty-seventh Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. There are one shorter (2.61 Å) and one longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the twenty-eighth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. The Al–Al bond length is 2.91 Å. The Al–Si bond length is 2.66 Å. In the twenty-ninth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, and one Si atom. The Al–Si bond length is 2.65 Å. In the thirtieth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.90 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-first Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. Both Al–Al bond lengths are 2.90 Å. The Al–Si bond length is 2.65 Å. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. There are one shorter (2.61 Å) and one longer (2.92 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-third Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.61 Å) and two longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the thirty-fourth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. The Al–Al bond length is 2.94 Å. The Al–Si bond length is 2.65 Å. In the thirty-fifth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. The Al–Al bond length is 2.61 Å. The Al–Si bond length is 2.66 Å. In the thirty-sixth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.89 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the thirty-eighth Al site, Al is bonded in a 3-coordina

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiO4 by Materials Project

Li4TiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.40 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.72 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.00 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.26 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.59 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.26 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.86–2.10 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.15 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the twenty-third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.86–2.09 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the twenty-ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the thirtieth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.13 Å. In the thirty-first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.62 Å. In the thirty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.95 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.76–1.88 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.86 Å. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.83–1.86 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.79–1.89 Å. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe2(PO4)3 by Materials Project

Li5Fe2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 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 1.91–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 72–74°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are a spread of Li–O bond distances ranging from 1.94–2.57 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.53 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.13 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.12 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.53 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.94–2.55 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.45 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.46 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.12–2.33 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.12–2.32 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.05–2.50 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.53 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–56°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19V8(BO3)16 by Materials Project

Li19V8(BO3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–82°. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.28 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the ninth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share edges with two VO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the tenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.24 Å. In the thirteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the fourteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two VO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.48 Å. In the fifteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. In the sixteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the seventeenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the eighteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the nineteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with three VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are eight inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.81–2.03 Å. In the second V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.04 Å. In the third V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.02 Å. In the fourth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.81–2.01 Å. In the fifth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.99–2.21 Å. In the sixth V site, V is bonded to five O atoms to form VO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–2.03 Å. In the seventh V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra and edges with three LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. In the eighth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.97–2.45 Å. There are sixteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the fourteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one V, and one B atom. In the third O site, O is bonded to two Li, one V, and one B atom to form distorted corner-sharing OLi2VB tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one V, and one B atom. In the fifth O site, O is bonded to three Li, one V, and one B atom to form a mixture of distorted edge and corner-sharing OLi3VB trigonal bipyramids. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Li, one V, and one B atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one V, and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one V, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe4(P2O7)4 by Materials Project

Li7Fe4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.28 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.23 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 1.94–2.29 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.34 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.20 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.48 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.84–2.00 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.76 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.37 Å. There are eight inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.09–2.32 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.27 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.28 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.26 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.31 Å. There are sixteen 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 PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.53–1.60 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, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourteenth 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth 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 PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the sixteenth 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 PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the fourth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd8Re11O38 by Materials Project

Nd8Re11O38 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Nd3+ sites. In the first 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 2.43–2.88 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 2.42–2.88 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 2.40–3.03 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 2.36–2.96 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 2.38–2.90 Å. In the sixth 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 2.42–2.88 Å. In the seventh 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 2.36–2.95 Å. In the eighth 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 2.39–3.00 Å. In the ninth 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 2.39–3.02 Å. In the tenth 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 2.43–2.92 Å. In the eleventh 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 2.37–2.96 Å. In the twelfth 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 2.40–2.93 Å. In the thirteenth 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 2.37–2.97 Å. In the fourteenth 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 2.40–2.92 Å. In the fifteenth 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 2.40–2.98 Å. In the sixteenth 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 2.44–2.89 Å. There are twenty-two inequivalent Re+4.73+ sites. In the first Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.98–2.03 Å. In the second Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Re–O bond distances ranging from 1.98–2.02 Å. In the third Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Re–O bond distances ranging from 1.98–2.02 Å. In the fourth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.97–2.03 Å. In the fifth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Re–O bond distances ranging from 1.87–2.07 Å. In the sixth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.88–2.08 Å. In the seventh Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Re–O bond distances ranging from 1.84–2.02 Å. In the eighth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.89–2.08 Å. In the ninth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Re–O bond distances ranging from 1.87–2.08 Å. In the tenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. In the eleventh Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Re–O bond distances ranging from 1.97–2.03 Å. In the twelfth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Re–O bond distances ranging from 1.97–2.02 Å. In the thirteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Re–O bond distances ranging from 1.99–2.02 Å. In the fourteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.99–2.02 Å. In the fifteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.88–2.10 Å. In the sixteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.98–2.03 Å. In the seventeenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Re–O bond distances ranging from 1.84–2.02 Å. In the eighteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Re–O bond distances ranging from 1.87–2.07 Å. In the nineteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Re–O bond distances ranging from 1.87–2.07 Å. In the twentieth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.98–2.03 Å. In the twenty-first Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.89–2.10 Å. In the twenty-second Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Re–O bond distances ranging from 1.98–2.02 Å. There are seventy-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Re+4.73+ atoms. In the tenth O2- site, O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-ninth O2- site, O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two N

36 MATERIALS SCIENCE↗