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Materials Data on Li3Ni7O12 by Materials Project

Li3Ni7O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. There are twenty-one inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ni–O bond distances ranging from 1.90–2.06 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.94 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ni–O bond distances ranging from 1.88–2.12 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 1.88–1.94 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.06 Å. In the seventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ni–O bond distances ranging from 1.86–2.12 Å. In the eighth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.89–2.02 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the tenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the eleventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.87–2.12 Å. In the twelfth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ni–O bond distances ranging from 1.87–2.02 Å. In the thirteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. In the fourteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the fifteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ni–O bond distances ranging from 1.89–2.10 Å. In the sixteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.03 Å. In the seventeenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.01–2.11 Å. In the eighteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ni–O bond distances ranging from 1.87–2.12 Å. In the nineteenth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.11 Å. In the twentieth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the twenty-first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ni–O bond distances ranging from 1.90–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to form OLiNi4 square pyramids that share corners with nine OLiNi4 square pyramids and edges with eight OLi2Ni3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Ni3+ atoms to form OLi2Ni3 square pyramids that share corners with nine OLiNi4 square pyramids and edges with eight OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to form a mixture of edge and corner-sharing OLiNi4 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to form a mixture of edge and corner-sharing OLiNi4 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni3+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and four Ni3+ atoms to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CaFe4(SiO3)8 by Materials Project

Na3CaFe4(SiO3)8 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.90 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.86 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.87 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.87 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.83 Å. There are twelve inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.19 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.23 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the ninth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the tenth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the eleventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the twelfth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. There are twenty-four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30BO31 by Materials Project

Mg30HfBO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.97–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the third Mg site, Mg is bonded to one B and five O atoms to form a mixture of distorted corner and edge-sharing MgBO5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Mg–B bond length is 2.35 Å. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgBO5 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.04–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the ninth Mg site, Mg is bonded to one B and five O atoms to form MgBO5 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Mg–B bond length is 2.23 Å. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the thirteenth Mg site, Mg is bonded to one B and five O atoms to form a mixture of corner and edge-sharing MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Mg–B bond length is 2.26 Å. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hf–O bond distances ranging from 2.03–2.14 Å. B is bonded to five Mg atoms to form BMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent BMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent BMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OHfMg5 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OHfMg4 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, an edgeedge with one BMg5 square pyramid, and edges with two OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the tenth O site, O is bonded to four Mg and one Hf atom to form OHfMg4 square pyramids that share corners with four OMg6 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OMg5 square pyramids, and edges with eight OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4 square pyramids, edges with ten OHfMg5 octahedra, an edgeedge with one BMg5 square pyramid, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OHfMg5 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OHfMg5 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, an edgeedge with one BMg5 square pyramid, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PdO3 by Materials Project

Li2PdO3 is Caswellsilverite-like structured and 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 six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two PdO6 octahedra, corners with four LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.00–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.02–2.41 Å. There are twelve inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the second Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the third Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Pd–O bond distances ranging from 2.03–2.06 Å. In the fourth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Pd–O bond distances ranging from 2.02–2.06 Å. In the fifth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Pd–O bond distances ranging from 2.04–2.07 Å. In the sixth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Pd–O bond distances ranging from 2.01–2.09 Å. In the seventh Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Pd–O bond distances ranging from 2.00–2.10 Å. In the eighth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Pd–O bond distances ranging from 2.02–2.08 Å. In the ninth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with two equivalent PdO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Pd–O bond distances ranging from 1.99–2.11 Å. In the tenth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with two PdO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Pd–O bond distances ranging from 2.01–2.14 Å. In the eleventh Pd4+ site, Pd4+ is bonded to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN2O4 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sn–N bond distances ranging from 2.10–2.26 Å. There are one shorter (2.17 Å) and one longer (2.28 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sn–N bond distances ranging from 2.18–2.25 Å. The Sn–O bond length is 2.29 Å. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN5O octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sn–N bond distances ranging from 2.10–2.19 Å. Both Sn–O bond lengths are 2.34 Å. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN5O octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Sn–N bond distances ranging from 2.12–2.17 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.31 Å. In the fifth Sn4+ site, Sn4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are one shorter (2.09 Å) and one longer (2.12 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.11–2.26 Å. In the sixth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Sn–N bond distances ranging from 2.15–2.30 Å. The Sn–O bond length is 2.36 Å. In the seventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.20 Å) and one longer (2.36 Å) Sn–O bond lengths. In the eighth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form SnN3O3 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sn–N bond distances ranging from 2.12–2.17 Å. There are a spread of Sn–O bond distances ranging from 2.16–2.25 Å. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN5O octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.17 Å) and one longer (2.40 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sn–N bond distances ranging from 2.16–2.18 Å. There are one shorter (2.20 Å) and one longer (2.27 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN5O octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.12 Å) and two longer (2.20 Å) Sn–N bond lengths. There are one shorter (2.27 Å) and one longer (2.33 Å) Sn–O bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN5O octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.22 Å. The Sn–O bond length is 2.43 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.17 Å) and one longer (2.33 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to six N3- atoms to form distorted SnN6 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.29 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sn–N bond distances ranging from 2.15–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.12–2.31 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sn–N bond distances ranging from 2.08–2.24 Å. There are one shorter (2.22 Å) and one longer (2.32 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with two NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with two NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with three NSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with two NSn4 tetrahedra, corners with four OSn4 trigonal pyramids, corners with six NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fourth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sn–N bond distances ranging from 2.07–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.39 Å. In the second Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.17–2.25 Å. The Sn–O bond length is 2.26 Å. In the third Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.09–2.16 Å. There are one shorter (2.21 Å) and two longer (2.30 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are one shorter (2.10 Å) and two longer (2.17 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.28 Å. In the fifth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Sn–N bond distances ranging from 2.10–2.16 Å. There are a spread of Sn–O bond distances ranging from 2.12–2.36 Å. In the sixth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.12–2.30 Å. The Sn–O bond length is 2.31 Å. In the seventh Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sn–N bond distances ranging from 2.15–2.24 Å. The Sn–O bond length is 2.27 Å. In the eighth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.20 Å. There are a spread of Sn–O bond distances ranging from 2.16–2.23 Å. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sn–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.20 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.19 Å) and one longer (2.28 Å) Sn–O bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.22 Å. The Sn–O bond length is 2.44 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.16–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.12–2.28 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.16–2.20 Å. There are one shorter (2.18 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fifteenth Sn4+ site, Sn4+ is bonded to six N3- atoms to form distorted SnN6 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.31 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.19 Å) and one longer (2.29 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share a cornercorner with one NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with eight NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with two NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share a cornercorner with one NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, and edges with three NSn4 tetrahedra. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, and edges with three NSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 trigonal pyramids that share a cornercorner with one NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with eight NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with two NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyrami

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11(CoO4)2 by Materials Project

Li11(CoO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-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 CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are three shorter (2.06 Å) and one longer (2.07 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.04–2.08 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.03 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There is two shorter (1.89 Å) and two longer (2.02 Å) Li–O bond length. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.11 Å) Li–O bond lengths. There are four inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with fourteen LiO4 tetrahedra and edges with four LiO4 trigonal pyramids. There is two shorter (1.89 Å) and two longer (1.91 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with fourteen LiO4 tetrahedra and edges with four LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the third Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are two shorter (1.97 Å) and two longer (2.04 Å) Co–O bond lengths. In the fourth Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with eight LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are two shorter (1.96 Å) and two longer (2.04 Å) Co–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share corners with two OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–60°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co octahedra that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, corners with two OLi5Co pentagonal pyramids, edges with four OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–69°. In the third O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, corners with two OLi5Co pentagonal pyramids, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. In the fourth O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, corners with two OLi5Co pentagonal pyramids, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. In the fifth O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co pentagonal pyramids that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, edges with two OLi5Co octahedra, edges with four OLi6Co pentagonal bipyramids, and an edgeedge with one OLi5Co pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. In the sixth O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co pentagonal pyramids that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, edges with two OLi5Co octahedra, edges with four OLi6Co pentagonal bipyramids, and an edgeedge with one OLi5Co pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. In the seventh O2- site, O2- is bonded to six Li1+ and one Co+2.50+ atom to form distorted OLi6Co pentagonal bipyramids that share corners with two OLi5Co octahedra, a cornercorner with one OLi6Co pentagonal bipyramid, edges with two OLi5Co octahedra, edges with five OLi6Co pentagonal bipyramids, and edges with two OLi5Co pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–59°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.50+ atom to form distorted OLi5Co octahedra that share corners with two OLi5Co octahedra, corners with two OLi6Co pentagonal bipyramids, corners with two OLi5Co pentagonal pyramids, edges with four OLi6Co pentagonal bipyramids, a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Mn11CrO36 by Materials Project

Li24CrMn11O36 is beta Polonium-derived structured and 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 six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.11 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.11 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.10 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. There are eleven inequivalent Mn+3.82+ sites. In the first Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the fourth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the fifth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the sixth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the seventh Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. In the eighth Mn+3.82+ site, Mn+3.82+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 oc

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24MnCr11O36 by Materials Project

Li24Cr11MnO36 is Caswellsilverite-derived structured and 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 six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with four CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. There are eleven inequivalent Cr+4.18+ sites. In the first Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the second Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the third Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. In the fourth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the fifth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the sixth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Cr–O bond distances ranging from 1.89–2.02 Å. In the seventh Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. In the eighth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.90–2.02 Å. In the ninth Cr+4.18+ site, Cr+4.18+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 oc

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Sn–N bond distances ranging from 2.08–2.17 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.31 Å. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Sn–N bond distances ranging from 2.15–2.20 Å. There are one shorter (2.21 Å) and one longer (2.25 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Sn–N bond distances ranging from 2.09–2.21 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.16–2.23 Å. There are one shorter (2.15 Å) and one longer (2.31 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.12–2.21 Å. There are one shorter (2.17 Å) and one longer (2.33 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.28 Å) and one longer (2.32 Å) Sn–O bond lengths. In the seventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.23 Å. Both Sn–O bond lengths are 2.21 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.16–2.22 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.24 Å. The Sn–O bond length is 2.35 Å. In the eleventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are one shorter (2.10 Å) and two longer (2.18 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.27 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. The Sn–O bond length is 2.40 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sn–N bond distances ranging from 2.15–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.11–2.32 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.11–2.23 Å. The Sn–O bond length is 2.38 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sn–N bond distances ranging from 2.15–2.20 Å. There are two shorter (2.13 Å) and one longer (2.31 Å) Sn–O bond lengths. In the sixteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.26 Å. The Sn–O bond length is 2.37 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with seven OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with four NSn4 trigonal pyramids, and edges with four OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with seven OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with seven OSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with three OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with five NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with seven NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with five NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form SnN3O3 octahedra that share corners with six SnN2O4 octahedra and edges with four SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.17 Å. There are one shorter (2.18 Å) and two longer (2.20 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to two N3- and four O2- atoms to form distorted SnN2O4 octahedra that share corners with six SnN3O3 octahedra and edges with four SnN5O octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are one shorter (2.14 Å) and one longer (2.17 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.09–2.24 Å. In the third Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 2.10–2.17 Å. There are one shorter (2.36 Å) and one longer (2.47 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with five SnN5O octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are two shorter (2.17 Å) and one longer (2.20 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.09–2.31 Å. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sn–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.16 Å) and one longer (2.27 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form SnN5O octahedra that share corners with five SnN4O2 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–N bond distances ranging from 2.18–2.23 Å. The Sn–O bond length is 2.38 Å. In the seventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with five SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.17 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.28 Å. In the eighth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN2O4 octahedra and edges with five SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. The Sn–O bond length is 2.36 Å. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with five SnN3O3 octahedra and edges with five SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.18 Å. There are one shorter (2.27 Å) and one longer (2.37 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with four SnN2O4 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sn–N bond distances ranging from 2.15–2.22 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 2.12–2.22 Å. The Sn–O bond length is 2.60 Å. In the twelfth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN3O3 octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.27 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with four SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Sn–N bond distances ranging from 2.14–2.23 Å. The Sn–O bond length is 2.45 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra and edges with six SnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Sn–N bond distances ranging from 2.09–2.22 Å. There are one shorter (2.32 Å) and one longer (2.35 Å) Sn–O bond lengths. In the fifteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN2O4 octahedra and edges with five SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.25 Å. The Sn–O bond length is 2.34 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Sn–N bond distances ranging from 2.15–2.28 Å. The Sn–O bond length is 2.18 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 tetrahedra that share corners with four NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with five NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with two NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with three NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the third O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with two NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with five NSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 tr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. In the second 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 2.42–2.47 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.47 Å. In the fifth 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 2.40–2.45 Å. In the sixth 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 2.41–2.48 Å. In the seventh 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 2.41–2.46 Å. In the eighth 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 2.42–2.54 Å. In the ninth 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 2.42–2.52 Å. In the tenth 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 2.41–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.48 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form 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 2.46–2.61 Å. In the fourteenth 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 six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the fifteenth 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 six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form 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 2.43–2.60 Å. There are four inequivalent Zn2+ sites. In the first 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 2.35–2.41 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 six LiS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the third 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 three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the fourth 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. There are eight inequivalent P5+ sites. In the first 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 2.02–2.12 Å. In the second 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 2.01–2.11 Å. In the third 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 2.01–2.11 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. In the fifth 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 2.05–2.07 Å. In the sixth 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 2.05–2.07 Å. In the seventh 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 2.01–2.12 Å. In the eighth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.11 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with six SLi2ZnP tetrahedra and corners with two equivalent SLi3P trigonal pyramids. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the tenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with four SLi2ZnP tetrahedra and a cornercorner with one SLi3P trigonal pyramid. In the eleventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the seventeenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eighteenth S2- site, S2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twentieth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twenty-first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twenty-third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twenty-sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-eighth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twenty-ninth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the thirtieth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirty-first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with five SLi2ZnP tetrahedra and a cornercorner with one SLi3P trigonal pyramid. In the thirty-second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4In6O13 by Materials Project

Ba4In6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.10 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.12 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.10 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.10 Å. There are twelve inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.36 Å. In the third In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of In–O bond distances ranging from 2.10–2.51 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of In–O bond distances ranging from 2.10–2.50 Å. In the sixth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.38 Å. In the seventh In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.36 Å. In the eighth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.37 Å. In the ninth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.37 Å. In the tenth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.35 Å. In the eleventh In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of In–O bond distances ranging from 2.10–2.51 Å. In the twelfth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of In–O bond distances ranging from 2.10–2.50 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the fourth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–70°. In the fifth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the sixth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four OBaIn3 tetrahedra, edges with two OBaIn3 tetrahedra, and edges with two equivalent OIn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four OBaIn3 tetrahedra, edges with two OBaIn3 tetrahedra, and edges with two equivalent OIn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 27–66°. In the eleventh O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twentieth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twenty-third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twenty-fourth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the twenty-fifth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V5O12 by Materials Project

Li7V5O12 is Caswellsilverite-like structured and 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 to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.20 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. There are ten inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. In the sixth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the seventh V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. In the eighth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the ninth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. In the tenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form a mixture of corner and edge-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two V+3.40+ atoms to form OLi4V2 octahedra that share corners with six OLi3V3 octahedra and edges with twelve OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–N bond distances ranging from 2.11–2.16 Å. There are a spread of Zr–O bond distances ranging from 2.23–2.28 Å. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are one shorter (2.13 Å) and two longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN5O octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.16–2.25 Å. The Zr–O bond length is 2.35 Å. In the seventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.15–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.21 Å. In the eighth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.13–2.26 Å. There are two shorter (2.18 Å) and one longer (2.23 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.25 Å) and one longer (2.30 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.17–2.26 Å. The Zr–O bond length is 2.33 Å. In the twelfth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. The Zr–O bond length is 2.32 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Zr–N bond distances ranging from 2.16–2.26 Å. The Zr–O bond length is 2.26 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.31 Å) and one longer (2.35 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Zr–N bond distances ranging from 2.20–2.28 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, and edges with four OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, and edges with four OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with seven OZr4 trigonal pyramids, and edges with four NZr4 tetrahedra. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with seven OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the third

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.06–2.19 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.31 Å. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Sn–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.34 Å) and one longer (2.43 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.26 Å. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.13 Å) and one longer (2.38 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.25 Å. Both Sn–O bond lengths are 2.30 Å. In the seventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.10–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.27 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.15–2.21 Å. There are one shorter (2.18 Å) and one longer (2.22 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Sn–N bond distances ranging from 2.17–2.21 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sn–N bond distances ranging from 2.16–2.19 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to six N3- atoms to form distorted SnN6 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–N bond distances ranging from 2.15–2.28 Å. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN4O2 octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sn–N bond distances ranging from 2.11–2.25 Å. The Sn–O bond length is 2.39 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 pentagonal pyramids that share corners with six SnN3O3 octahedra and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. All Sn–N bond lengths are 2.17 Å. There are two shorter (2.14 Å) and one longer (2.30 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with five SnN3O3 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.13–2.23 Å. The Sn–O bond length is 2.41 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra, a cornercorner with one SnN3O3 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.22 Å. There are one shorter (2.18 Å) and one longer (2.35 Å) Sn–O bond lengths. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sn–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.20 Å) and one longer (2.28 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with eight NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, and edges with four OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with eight NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, and edges with four NSn4 tetrahedra. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with five OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with three OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with eight NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with two OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with seven NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with three NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, co

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn10O20 by Materials Project

Li9Mn10O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. There are ten inequivalent Mn+3.10+ sites. In the first Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the second Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.93–2.19 Å. In the third Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.90–2.55 Å. In the fourth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.50 Å. In the fifth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.91–2.39 Å. In the sixth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Mn–O bond distances ranging from 1.93–2.33 Å. In the seventh Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.90–2.35 Å. In the eighth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the ninth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Mn–O bond distances ranging from 1.85–2.52 Å. In the tenth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Mn–O bond distances ranging from 1.90–2.59 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.10+ atoms to form distorted OLiMn4 square pyramids that share corners with five OLi2Mn4 octahedra, corners with four OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with three OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to two Li1+ and four Mn+3.10+ atoms to form distorted OLi2Mn4 octahedra that share corners with three OLi3Mn3 octahedra, corners with two OLi3Mn2 square pyramids, edges with ten OLi3Mn3 octahedra, and edges with two OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 3–18°. In the third O2- site, O2- is bonded to three Li1+ and two Mn+3.10+ atoms to form OLi3Mn2 square pyramids that share corners with four OLi2Mn4 octahedra, corners with five OLiMn4 square pyramids, edges with seven OLi4Mn2 octahedra, and an edgeedge with one OLi2Mn3 square pyramid. The corner-sharing octahedra tilt angles range from 4–20°. In the fourth O2- site, O2- is bonded to one Li1+ and four Mn+3.10+ atoms to form distorted OLiMn4 square pyramids that share corners with four OLi4Mn2 octahedra, corners with five OLiMn4 square pyramids, edges with seven OLi2Mn4 octahedra, and an edgeedge with one OLi2Mn3 square pyramid. The corner-sharing octahedra tilt angles range from 7–18°. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form OLi4Mn2 octahedra that share corners with four OLi4Mn2 octahedra, corners with two OLiMn4 square pyramids, edges with ten OLi3Mn3 octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedra tilt angles range from 3–9°. In the sixth O2- site, O2- is bonded to two Li1+ and four Mn+3.10+ atoms to form OLi2Mn4 octahedra that share corners with five OLi4Mn2 octahedra, a cornercorner with one OLiMn4 square pyramid, edges with seven OLi3Mn3 octahedra, and edges with three OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.10+ atoms to form distorted OLi3Mn3 octahedra that share corners with four OLi3Mn3 octahedra, corners with two OLi3Mn2 square pyramids, edges with six OLi4Mn2 octahedra, and edges with five OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 4–20°. In the eighth O2- site, O2- is bonded to three Li1+ and two Mn+3.10+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi3Mn3 octahedra, corners with five OLiMn4 square pyramids, edges with seven OLi3Mn3 octahedra, and an edgeedge with one OLiMn4 square pyramid. The corner-sharing octahedra tilt angles range from 2–19°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+3.10+ atoms to form distorted OLi3Mn3 octahedra that share corners with three OLi3Mn3 octahedra, corners with two OLiMn4 square pyramids, edges with ten OLi2Mn4 octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedra tilt angles range from 5–16°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form OLi4Mn2 octahedra that share corners with four OLi2Mn4 octahedra, a cornercorner with one OLi2Mn3 square pyramid, edges with nine OLi3Mn3 octahedra, and edges with three OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form distorted OLi4Mn2 octahedra that share corners with four OLi4Mn2 octahedra, corners with two OLiMn4 square pyramids, edges with seven OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 3–17°. In the twelfth O2- site, O2- is bonded to two Li1+ and three Mn+3.10+ atoms to form OLi2Mn3 square pyramids that share corners with five OLi4Mn2 octahedra, corners with four OLiMn4 square pyramids, edges with five OLi4Mn2 octahedra, and edges with three OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form OLi4Mn2 octahedra that share corners with four OLi2Mn4 octahedra, corners with two OLiMn4 square pyramids, edges with nine OLi3Mn3 octahedra, and an edgeedge with one OLiMn4 square pyramid. The corner-sharing octahedra tilt angles range from 8–14°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Mn+3.10+ atoms to form OLi3Mn3 octahedra that share corners with four OLi4Mn2 octahedra, corners with two OLiMn4 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with two OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 4–18°. In the fifteenth O2- site, O2- is bonded to one Li1+ and four Mn+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Cr5O12 by Materials Project

Li6Cr5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.02–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are ten inequivalent Cr+3.60+ sites. In the first Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the second Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. In the third Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the fourth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the fifth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the sixth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the seventh Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Cr–O bond distances ranging from 1.85–2.06 Å. In the eighth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Cr–O bond distances ranging from 1.86–2.02 Å. In the ninth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Cr–O bond distances ranging from 1.86–2.00 Å. In the tenth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Cr+3.60+ atoms to form OLi2Cr3 square pyramids that share corners with three OLi3Cr3 octahedra, corners with six OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the second O2- site, O2- is bonded to two Li1+ and three Cr+3.60+ atoms to form OLi2Cr3 square pyramids that share corners with three OLi3Cr3 octahedra, corners with six OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the third O2- site, O2- is bonded to three Li1+ and three Cr+3.60+ atoms to form OLi3Cr3 octahedra that share corners with three OLi3Cr3 octahedra, corners with three OLi3Cr2 square pyramids, edges with seven OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+ and two Cr+3.60+ atoms to form OLi3Cr2 square pyramids that share corners with three OLi4Cr2 octahedra, corners with six OLi2Cr3 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. In the fifth O2- site, O2- is bonded to three Li1+ and two Cr+3.60+ atoms to form OLi3Cr2 square pyramids that share corners with three OLi4Cr2 octahedra, corners with six OLi2Cr3 square pyramids, edges with six OLi4Cr2 octahedra, and edges with two OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Cr+3.60+ atoms to form OLi3Cr3 octahedra that share corners with three OLi3Cr3 octahedra, corners with three OLi2Cr3 square pyramids, edges with seven OLi4Cr2 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O2- site, O2- is bonded to two Li1+ and three Cr+3.60+ atoms to form OLi2Cr3 square pyramids that share corners with three OLi3Cr3 octahedra, corners with six OLi2Cr3 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the eighth O2- site, O2- is bonded to two Li1+ and three Cr+3.60+ atoms to form OLi2Cr3 square pyramids that share corners with three OLi3Cr3 octahedra, corners with six OLi2Cr3 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr+3.60+ atoms to form OLi4Cr2 octahedra that share corners with three OLi4Cr2 octahedra, corners with three OLi3Cr2 square pyramids, edges with seven OLi4Cr2 octahedra, and edges with five OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr+3.60+ atoms to form OLi4Cr2 octahedra that share corners with three OLi4Cr2 octahedra, corners with three OLi3Cr2 square pyramids, edges with seven OLi3Cr3 octahedra, and edges with five OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 5–11°. In the eleventh O2- site, O2- is bonded to three Li1+ and two Cr+3.60+ atoms to form OLi3Cr2 square pyramids that share corners with three OLi4Cr2 octahedra, corners with six OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the twelfth O2- site, O2- is bonded to three Li1+ and two Cr+3.60+ atoms to form OLi3Cr2 square pyramids that share corners with three OLi4Cr2 octahedra, corners with six OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 7–13°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Cr+3.60+ atoms to form OLi3Cr3 octahedra that share corners with three OLi4Cr2 octahedra, corners with three OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges wi

36 MATERIALS SCIENCE↗