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Materials Data on Li19(FeAs)20 by Materials Project

Li19(FeAs)20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.77 Å. In the second Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.66–2.76 Å. In the third Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the fourth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.76 Å. In the fifth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.78 Å. In the sixth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.75 Å. In the seventh Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.78 Å. In the eighth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the ninth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.69–2.73 Å. In the tenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.77 Å. In the eleventh Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with three LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.78 Å. In the twelfth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.78 Å. In the thirteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the fourteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.67–2.78 Å. In the fifteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.76 Å. In the sixteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with seven LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.66–2.76 Å. In the seventeenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.69–2.78 Å. In the eighteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.68–2.74 Å. In the nineteenth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve FeAs4 tetrahedra, corners with four LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with eight LiAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.70–2.78 Å. There are twenty inequivalent Fe+2.05+ sites. In the first Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.34–2.38 Å. In the second Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the third Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the fourth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the fifth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with three LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.38 Å. In the sixth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. All Fe–As bond lengths are 2.39 Å. In the seventh Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with ten LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are two shorter (2.35 Å) and two longer (2.39 Å) Fe–As bond lengths. In the eighth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.40 Å. In the ninth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.39 Å. In the tenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the eleventh Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.39 Å. In the twelfth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.39 Å. In the thirteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.37–2.40 Å. In the fourteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with eleven LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with four LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.35–2.40 Å. In the fifteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with twelve LiAs5 trigonal bipyramids, edges with four FeAs4 tetrahedra, and edges with three LiAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.39 Å. In the sixteenth Fe+2.05+ site, Fe+2.05+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with four FeAs4 tetrahedra, corners with

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga41N11O45 by Materials Project

Ga41N11O45 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirty-four inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.92–1.97 Å. In the second Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are three shorter (2.03 Å) and two longer (2.08 Å) Ga–O bond lengths. In the third Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 1.97–2.14 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–O bond distances ranging from 1.83–2.08 Å. In the fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaNO3 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.13 Å. In the sixth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with three GaNO5 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.11 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Ga–O bond distances ranging from 1.82–2.04 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to one N and five O atoms. The Ga–N bond length is 1.95 Å. There are a spread of Ga–O bond distances ranging from 1.86–2.42 Å. In the ninth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.97 Å. There are a spread of Ga–O bond distances ranging from 1.99–2.11 Å. In the tenth Ga site, Ga is bonded to one N and three O atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. The Ga–N bond length is 1.94 Å. There is one shorter (1.81 Å) and two longer (1.96 Å) Ga–O bond length. In the eleventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.90–1.94 Å. In the twelfth Ga site, Ga is bonded to one N and five O atoms to form distorted GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 1.89–2.29 Å. In the thirteenth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.04–2.13 Å. In the fourteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the fifteenth Ga site, Ga is bonded to one N and three O atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. The Ga–N bond length is 1.88 Å. There is two shorter (1.85 Å) and one longer (2.04 Å) Ga–O bond length. In the sixteenth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.09 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.93 Å) and one longer (1.95 Å) Ga–O bond length. In the eighteenth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.95 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the nineteenth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.04–2.13 Å. In the twentieth Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. Both Ga–N bond lengths are 1.91 Å. Both Ga–O bond lengths are 1.97 Å. In the twenty-first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.93 Å) and two longer (1.94 Å) Ga–O bond length. In the twenty-second Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the twenty-third Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are four shorter (2.06 Å) and one longer (2.07 Å) Ga–O bond lengths. In the twenty-fourth Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ga–N bond length. Both Ga–O bond lengths are 1.95 Å. In the twenty-fifth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.13 Å. In the twenty-sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.93 Å) and two longer (1.94 Å) Ga–O bond length. In the twenty-seventh Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the twenty-eighth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are two shorter (2.06 Å) and three longer (2.07 Å) Ga–O bond lengths. In the twenty-ninth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.12 Å. In the thirtieth Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ga–N bond length. Both Ga–O bond lengths are 1.95 Å. In the thirty-first Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the thirty-second Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are three shorter (2.06 Å) and two longer (2.07 Å) Ga–O bond lengths. In the thirty-third Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ga–N bond length. Both Ga–O bond lengths are 1.95 Å. In the thirty-fourth Ga site, Ga is bonded to one N and three O atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. The Ga–N bond length is 1.87 Å. There is one shorter (1.91 Å) and two longer (1.92 Å) Ga–O bond length. There are eleven inequivalent N sites. In the first N site, N is bonded to four Ga atoms to form NGa4 tetrahedra that share corners with two equivalent OGa4 tetrahedra. In the second N site, N is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the third N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share corners with two equivalent OGa4 tetrahedra, corners with three OGa4 trigonal pyramids, and an edgeedge with one OGa4 trigonal pyramid. In the fourth N site, N is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the fifth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid and corners with nine OGa4 trigonal pyramids. In the sixth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the seventh N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the eighth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the ninth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the tenth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the eleventh N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share corners with six OGa4 trigonal pyramids and an edgeedge with one NGa4 trigonal pyramid. There are thirty-one inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the second O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids, corners with five NGa4 trigonal pyramids, and edges with three OGa4 trigonal pyramids. In the third O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids, corners with five NGa4 trigonal pyramids, and edges with three OGa4 trigonal pyramids. In the fourth O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that sha

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26In4O19 by Materials Project

Na26In4O19 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty-six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.55 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four InO4 tetrahedra, corners with six NaO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.22–2.30 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with eight NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one InO4 tetrahedra, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the fourteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one InO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the fifteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four InO4 tetrahedra, corners with eight NaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.32 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.82 Å. In the seventeenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.50 Å. In the eighteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. In the nineteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. In the twentieth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with nine NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.59 Å. In the twenty-first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four InO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.33 Å. In the twenty-second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with eleven NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the twenty-third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. In the twenty-fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the twenty-fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.46 Å. In the twenty-sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with three NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.09–2.13 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with eleven NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with three NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.08–2.13 Å. In the third In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. In the fourth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with thirteen NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.12 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the second O2- site, O2- is bonded in a distorted pentagonal bipyramidal geometry to seven Na1+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a body-centered cubic geometry to eight Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted body-centered cubic geometry to eight Na1+ atoms. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb10B7C10 by Materials Project

Tb10B7C10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Tb10B7C10 sheets oriented in the (0, 0, 1) direction. there are ten inequivalent Tb+3.10+ sites. In the first Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.53–2.67 Å. In the second Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.64 Å. In the third Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.60 Å. In the fourth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the fifth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.59 Å. In the sixth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share a cornercorner with one TbC6 octahedra, corners with four TbC5 square pyramids, and edges with eight TbC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–C bond distances ranging from 2.50–2.59 Å. In the seventh Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the eighth Tb+3.10+ site, Tb+3.10+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TbC6 octahedra. There are a spread of Tb–C bond distances ranging from 2.53–2.85 Å. In the ninth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.51–2.69 Å. In the tenth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.64 Å. There are eight inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the second B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the third B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fourth B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fifth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. In the sixth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.47 Å. In the eighth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. There are ten inequivalent C4- sites. In the first C4- site, C4- is bonded to six Tb+3.10+ atoms to form a mixture of corner and edge-sharing CTb6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. In the second C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom. In the third C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the fourth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with five CTb6 octahedra and edges with six CTb5B octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the seventh C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the eighth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the ninth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the tenth C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(V3S4)8 by Materials Project

Tl3(V3S4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent V+2.54+ sites. In the first V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of V–S bond distances ranging from 2.38–2.86 Å. In the second V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.34–2.64 Å. In the third V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share corners with two VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 trigonal bipyramid, and edges with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of V–S bond distances ranging from 2.32–2.41 Å. In the fourth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.36–2.55 Å. In the fifth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, corners with two VS5 trigonal bipyramids, an edgeedge with one VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of V–S bond distances ranging from 2.34–2.76 Å. In the sixth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with three VS5 trigonal bipyramids, edges with three VS6 octahedra, and an edgeedge with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 72°. There are a spread of V–S bond distances ranging from 2.31–2.47 Å. In the seventh V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of V–S bond distances ranging from 2.35–2.76 Å. In the eighth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one VS6 pentagonal pyramid, corners with two VS5 trigonal bipyramids, edges with three VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and edges with two VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.36–2.94 Å. In the ninth V+2.54+ site, V+2.54+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of V–S bond distances ranging from 2.34–3.08 Å. In the tenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.35–2.57 Å. In the eleventh V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with two VS6 octahedra, and a faceface with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–S bond distances ranging from 2.35–2.42 Å. In the twelfth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–S bond distances ranging from 2.32–2.48 Å. In the thirteenth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with two VS6 octahedra, edges with two VS6 octahedra, an edgeedge with one VS6 pentagonal pyramid, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of V–S bond distances ranging from 2.32–2.49 Å. In the fourteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with three VS6 octahedra, an edgeedge with one VS6 octahedra, edges with two VS5 trigonal bipyramids, and a faceface with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of V–S bond distances ranging from 2.37–2.94 Å. In the fifteenth V+2.54+ site, V+2.54+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.29–3.19 Å. In the sixteenth V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 octahedra, corners with two VS6 pentagonal pyramids, an edgeedge with one VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of V–S bond distances ranging from 2.37–2.60 Å. In the seventeenth V+2.54+ site, V+2.54+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of V–S bond distances ranging from 2.38–2.97 Å. In the eighteenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.34–2.93 Å. In the nineteenth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.37–2.69 Å. In the twentieth V+2.54+ site, V+2.54+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.37–2.56 Å. In the twenty-first V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two VS6 pentagonal pyramids, corners with three VS5 trigonal bipyramids, edges with two VS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. There are a spread of V–S bond distances ranging from 2.31–2.61 Å. In the twenty-second V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 trigonal bipyramid, edges with three VS6 octahedra, and edges with two VS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of V–S bond distances ranging from 2.37–2.86 Å. In the twenty-third V+2.54+ site, V+2.54+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with four VS6 octahedra, corners with two VS5 trigonal bipyramids, and edges with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–61°. There are a spread of V–S bond distances ranging from 2.38–2.60 Å. In the twenty-fourth V+2.54+ site, V+2.54+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share corners with three VS6 octahedra, a cornercorner with one VS6 pentagonal pyramid, corners with two VS5 trigonal bipyramids, and edges with three VS6 octahedra. The corner-sharing octahedra tilt angles range from 25–80°. There are a spread of V–S bond distances ranging from 2.32–2.46 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 2.86–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.51 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the sixth S2- site, S2- is bonded to four V+2.54+ and one Tl1+ atom to form a mixture of distorted edge and corner-sharing STlV4 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the ninth S2- site, S2- is bonded to five V+2.54+ and one Tl1+ atom to form distorted edge-sharing STlV5 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three V+2.54+ and one Tl1+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the thirteenth S2- site, S2- is bonded to five V+2.54+ atoms to form distorted SV5 trigonal bipyramids that share a cornercorner with one STlV4 trigonal bipyramid and an edgeedge with one STlV5 trigonal bipyramid. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four V+2.54+ and two Tl1+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.54+ and one Tl1+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ atoms. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the twenty-second S2- site, S2- is bonded in a 7-coordinate geometry to five V+2.54+ and two Tl1+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to four V+2.54+ and two Tl1+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the twenty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to five V+2.54+ and one Tl1+ atom. In the twenty-eighth S2- site, S2- is bonded to five V+2.54+ atoms to form distorted edge-sharing SV5 trigonal bipyramids. In the twenty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.54+ atoms. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.54+ and one Tl1+ atom. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.54+ and one Tl1+ atom. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.54+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc29S42 by Materials Project

Sc29S42 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-seven inequivalent Sc+2.90+ sites. In the first Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sc–S bond distances ranging from 2.54–2.64 Å. In the second Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the third Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sc–S bond distances ranging from 2.45–2.68 Å. In the fourth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.34–2.80 Å. In the fifth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.48–2.81 Å. In the sixth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are five shorter (2.55 Å) and one longer (2.58 Å) Sc–S bond lengths. In the seventh Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Sc–S bond lengths. In the eighth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are five shorter (2.55 Å) and one longer (2.56 Å) Sc–S bond lengths. In the ninth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) Sc–S bond lengths. In the tenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.48–2.81 Å. In the eleventh Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.54–2.58 Å. In the twelfth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the thirteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.34–2.80 Å. In the fourteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sc–S bond distances ranging from 2.45–2.68 Å. In the fifteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sc–S bond distances ranging from 2.55–2.65 Å. In the sixteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the seventeenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sc–S bond lengths are 2.62 Å. In the eighteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.64 Å. In the nineteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.65 Å. In the twentieth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the twenty-first Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the twenty-second Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–S bond distances ranging from 2.60–2.63 Å. In the twenty-third Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–S bond distances ranging from 2.61–2.63 Å. In the twenty-fourth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.61 Å) and four longer (2.62 Å) Sc–S bond lengths. In the twenty-fifth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–S bond distances ranging from 2.60–2.63 Å. In the twenty-sixth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.61 Å) and two longer (2.63 Å) Sc–S bond lengths. In the twenty-seventh Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.55–2.63 Å. There are thirty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the second S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the fifth S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sc+2.90+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sc+2.90+ atoms. In the sixteenth S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the nineteenth S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the twentieth S2- site, S2- is bonded to five Sc+2.90+ atoms to form SSc5 square pyramids that share corners with two equivalent SSc6 octahedra, a cornercorner with one SSc5 square pyramid, edges with five SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the twenty-second S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with two equivalent SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with five SSc6 octahedra, and edges with five SSc5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twenty-third S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with two equivalent SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with five SSc6 octahedra, and edges with five SSc5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Sc+2.90+ atoms to form SSc5 square pyramids that share corners with two equivalent SSc6 octahedra, a cornercorner with one SSc5 square pyramid, edges with five SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twenty-sixth S2- site, S2- is bonded to five Sc+2.90+ atoms to form SSc5 square pyramids that share corners with three SSc6 octahedra, edges with five SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the twenty-eighth S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with five SSc6 octahedra, edges with ten SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twenty-ninth S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with three SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with seven SSc6 octahedra, and edges with three equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the thirtieth S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with five SSc6 octahedra, a cornercorner with one SSc5 square pyramid, and edges with twelve SSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirty-first S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with five SSc6 octahedra, a cornercorner with one SSc5 square pyramid, and edges with twelve SSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirty-second S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with three SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with seven SSc6 octahedra, and edges with three equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb16S29 by Materials Project

Yb16S29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted face, edge, and corner-sharing YbS6 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Yb–S bond distances ranging from 2.77–3.33 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.30 Å. In the third Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted face, edge, and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Yb–S bond distances ranging from 2.77–3.22 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS6 square pyramids, edges with five YbS6 octahedra, an edgeedge with one YbS5 square pyramid, and a faceface with one YbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Yb–S bond distances ranging from 2.76–3.13 Å. In the fifth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Yb–S bond distances ranging from 2.76–3.10 Å. In the sixth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Yb–S bond distances ranging from 2.74–3.11 Å. In the seventh Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form YbS6 octahedra that share corners with four YbS6 octahedra, edges with six YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Yb–S bond distances ranging from 2.77–3.04 Å. In the eighth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Yb–S bond distances ranging from 2.76–3.08 Å. In the ninth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with two equivalent YbS6 octahedra, edges with seven YbS6 octahedra, and an edgeedge with one YbS5 square pyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Yb–S bond distances ranging from 2.77–3.26 Å. In the tenth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of distorted edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Yb–S bond distances ranging from 2.78–3.16 Å. In the eleventh Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Yb–S bond distances ranging from 2.79–3.04 Å. In the twelfth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–S bond distances ranging from 2.78–3.19 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form YbS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, edges with five YbS6 octahedra, and an edgeedge with one YbS6 square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Yb–S bond distances ranging from 2.76–3.05 Å. In the fourteenth Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to seven S+1.66- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.33 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to six S+1.66- atoms to form distorted YbS6 octahedra that share corners with four YbS6 octahedra, edges with four YbS6 octahedra, an edgeedge with one YbS5 square pyramid, and a faceface with one YbS6 square pyramid. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Yb–S bond distances ranging from 2.77–3.10 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to five S+1.66- atoms to form a mixture of edge and corner-sharing YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Yb–S bond distances ranging from 2.75–2.78 Å. There are twenty-nine inequivalent S+1.66- sites. In the first S+1.66- site, S+1.66- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two S+1.66- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) S–S bond length. In the second S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. In the third S+1.66- site, S+1.66- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two S+1.66- atoms. There are one shorter (2.01 Å) and one longer (2.11 Å) S–S bond lengths. In the fourth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the fifth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. In the sixth S+1.66- site, S+1.66- is bonded in a 2-coordinate geometry to one Yb3+ and two S+1.66- atoms. The S–S bond length is 2.15 Å. In the seventh S+1.66- site, S+1.66- is bonded in a distorted L-shaped geometry to one Yb3+ and one S+1.66- atom. The S–S bond length is 1.94 Å. In the eighth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the ninth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the tenth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. The S–S bond length is 2.00 Å. In the eleventh S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twelfth S+1.66- site, S+1.66- is bonded in a distorted L-shaped geometry to one Yb3+ and one S+1.66- atom. The S–S bond length is 1.98 Å. In the thirteenth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to one Yb3+ and two S+1.66- atoms. The S–S bond length is 1.96 Å. In the fourteenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the fifteenth S+1.66- site, S+1.66- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two S+1.66- atoms. In the sixteenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the seventeenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the eighteenth S+1.66- site, S+1.66- is bonded in a 3-coordinate geometry to two Yb3+ and one S+1.66- atom. In the nineteenth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twentieth S+1.66- site, S+1.66- is bonded in an L-shaped geometry to one Yb3+ and one S+1.66- atom. In the twenty-first S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-second S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-third S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-fourth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-fifth S+1.66- site, S+1.66- is bonded in an L-shaped geometry to one Yb3+ and one S+1.66- atom. In the twenty-sixth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-seventh S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-eighth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids. In the twenty-ninth S+1.66- site, S+1.66- is bonded to five Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Al42O65 by Materials Project

Eu2Al42O65 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.82 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.94 Å. There are forty-two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.12 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.11 Å. In the fifth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the sixth Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. In the seventh Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. All Al–O bond lengths are 1.77 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the eleventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.79 Å) and three longer (1.84 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Al–O bond distances ranging from 1.78–1.91 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the fourteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the fifteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.11 Å. In the seventeenth Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.73 Å. In the eighteenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.74–2.31 Å. In the nineteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.16 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.07 Å. In the twenty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the twenty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. In the twenty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.78–2.12 Å. In the twenty-fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–2.19 Å. In the twenty-sixth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.41 Å. In the twenty-seventh Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.70–1.72 Å. In the twenty-eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-ninth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.19 Å. In the thirtieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the thirty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. In the thirty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.79–1.86 Å. In the thirty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the thirty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the thirty-fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the thirty-sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the thirty-seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the thirty-eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the thirty-ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fortieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the forty-first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the forty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. There are sixty-five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to four Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Eu and three Al atoms. In the twenty-second O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-third O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Eu and two Al atoms. In the twenty-fifth O site, O is bonded in a 4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(NiO2)6 by Materials Project

Li5(NiO2)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. There are six inequivalent Ni+3.17+ sites. In the first Ni+3.17+ site, Ni+3.17+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the second Ni+3.17+ site, Ni+3.17+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ni–O bond distances ranging from 1.87–2.11 Å. In the third Ni+3.17+ site, Ni+3.17+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ni–O bond distances ranging from 1.88–2.06 Å. In the fourth Ni+3.17+ site, Ni+3.17+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 1.88–1.92 Å. In the fifth Ni+3.17+ site, Ni+3.17+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 1.88–2.11 Å. In the sixth Ni+3.17+ site, Ni+3.17+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.17+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3Ni3 octahedra, corners with seven OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.17+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with five OLi3Ni3 octahedra, and edges with seven OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the third O2- site, O2- is bonded to two Li1+ and three Ni+3.17+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2Ni3 square pyramid. The corner-sharing octahedra tilt angles range from 3–5°. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.17+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi3Ni3 octahedra, corners with five OLi2Ni3 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2Ni3 square pyramid. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+3.17+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with six OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+3.17+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with six OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.17+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3Ni3 octahedra, corners with eight OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the eighth O2- site, O2- is bonded to two Li1+ and three Ni+3.17+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3Ni3 octahedra, corners with seven OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the ninth O2- site, O2- is bonded to two Li1+ and three Ni+3.17+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3Ni3 octahedra, corners with eight OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the tenth O2- site, O2- is bonded to three Li1+ and three Ni+3.17+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with six OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+3.17+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2Ni3 square pyramids, edges with six OLi3Ni3 octahedra, and edges with six OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Ni+3.17+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2Ni3 square pyramid, edges with five OLi3Ni3 octahedra, and edges with seven OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Al6Si13N30 by Materials Project

Ca10Al6Si13N30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.51–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.92 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.66 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.70 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.20–2.52 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.59 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.51–2.58 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.66 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.90 Å) Al–N bond length. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.93 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.87–1.91 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.91 Å. In the fifth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.93 Å. In the sixth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.91 Å. There are thirteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.92 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and corners with four AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.80 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five AlN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Si–N bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and corners with four AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.85 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.89 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.79 Å. In the eleventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.85 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. There are thirty inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ca2+ and three Si4+ atoms. In the second N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3Al2 trigonal bipyramid and corners with seven NCaAlSi2 trigonal pyramids. In the third N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NCaAlSi2 trigonal pyramids. In the fourth N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form NCaAl2Si trigonal pyramids that share corners with three NCa3Al2 trigonal bipyramids and corners with seven NCaAl2Si trigonal pyramids. In the fifth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share corners with two equivalent NCa3AlSi trigonal bipyramids and corners with five NCaAl2Si trigonal pyramids. In the sixth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share corners with two equivalent NCaAlSi2 tetrahedra and corners with five NCaSi3 trigonal pyramids. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form NCaAl2Si trigonal pyramids that share corners with three NCa3Al2 trigonal bipyramids and corners with seven NCaAl2Si trigonal pyramids. In the ninth N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form distorted NCaAl2Si trigonal pyramids that share corners with two equivalent NCa3Al2 trigonal bipyramids and corners with seven NCaAl2Si trigonal pyramids. In the tenth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid and corners with four NCaAlSi2 trigonal pyramids. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded to three Ca2+ and two Al3+ atoms to form distorted NCa3Al2 trigonal bipyramids that share corners with two equivalent NCa3Al2 trigonal bipyramids, corners with eight NCaAl2Si trigonal pyramids, and edges with two NCaAl2Si trigonal pyramids. In the fifteenth N3- site, N3- is bonded to three Ca2+, one Al3+, and one Si4+ atom to form distorted NCa3AlSi trigonal bipyramids that share corners with two equivalent NCa3AlSi trigonal bipyramids, corners with eight NCaAl2Si trigonal pyramids, and edges with two NCaAlSi2 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form distorted corner-sharing NCaSi3 trigonal pyramids. In the seventeenth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form distorted NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3Al2 trigonal bipyramid, corners with seven NCaAl2Si trigonal pyramids, and an edgeedge with one NCa3Al2 trigonal bipyramid. In the twentieth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share a cornercorner with one NCaAlSi2 tetrahedra and corners with six NCaAl2Si trigonal pyramids. In the twenty-first N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form NCaAlSi2 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid, corners with seven NCaAl2Si trigonal pyramids, and an edgeedge with one NCa3AlSi trigonal bipyramid. In the twenty-second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-third N3- site, N3- is bonded to one Ca2+, two Al3+, and one Si4+ atom to form distorted NCaAl2Si trigonal pyramids that share a cornercorner with one NCa3Al2 trigonal bipyramid, corners with seven NCaAl2Si trigonal pyramids, and an edgeedge with one NCa3Al2 trigonal bipyramid. In the twenty-fourth N3- site, N3- is bonded to one Ca2+, one Al3+, and two Si4+ atoms to form corner-sharing NCaAlSi2 tetrahedra. In the twenty-fifth N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form NCaSi3 trigonal pyramids that share a cornercorner with one NCa3AlSi trigonal bipyramid, corners with five NCaAlSi2 trigonal pyramids, and an edgeedge with one NCa3AlSi trigonal bipyramid. In the twenty-sixth N3- site, N3- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-seventh N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Si4+ atoms. In the twenty-eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the twenty-ninth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the thirtieth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mn4O8 by Materials Project

Ca3Mn4O8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with five MnO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with two equivalent CaO6 octahedra, an edgeedge with one MnO5 square pyramid, edges with two MnO5 trigonal bipyramids, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Ca–O bond distances ranging from 2.26–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with six MnO5 square pyramids, edges with two equivalent CaO6 octahedra, edges with three MnO5 square pyramids, and a faceface with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Ca–O bond distances ranging from 2.24–2.49 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with three MnO5 square pyramids, corners with three MnO5 trigonal bipyramids, edges with two equivalent CaO6 octahedra, edges with two MnO5 square pyramids, an edgeedge with one MnO5 trigonal bipyramid, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ca–O bond distances ranging from 2.22–2.51 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with four MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent CaO6 octahedra, edges with three MnO5 square pyramids, and a faceface with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread of Ca–O bond distances ranging from 2.27–2.48 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with five MnO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with two MnO5 square pyramids, and edges with two MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–64°. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, and edges with four MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–67°. There are a spread of Ca–O bond distances ranging from 2.34–2.60 Å. There are eight inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five CaO6 octahedra, corners with two MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, edges with two CaO6 octahedra, edges with two equivalent MnO5 square pyramids, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–83°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five CaO6 octahedra, corners with four MnO5 square pyramids, edges with two CaO6 octahedra, edges with two equivalent MnO5 square pyramids, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–79°. There are a spread of Mn–O bond distances ranging from 2.09–2.37 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five CaO6 octahedra, corners with two MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, edges with two CaO6 octahedra, edges with two equivalent MnO5 square pyramids, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–78°. There are a spread of Mn–O bond distances ranging from 2.07–2.35 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five CaO6 octahedra, corners with four MnO5 square pyramids, edges with two CaO6 octahedra, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–82°. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four CaO6 octahedra, corners with four MnO5 square pyramids, edges with three CaO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 56–79°. There are a spread of Mn–O bond distances ranging from 1.98–2.49 Å. In the sixth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four CaO6 octahedra, corners with three MnO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with three CaO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–72°. There are a spread of Mn–O bond distances ranging from 1.94–2.39 Å. In the seventh Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four CaO6 octahedra, corners with three MnO5 square pyramids, a cornercorner with one MnO5 trigonal bipyramid, edges with three CaO6 octahedra, and edges with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–74°. There are a spread of Mn–O bond distances ranging from 2.07–2.33 Å. In the eighth Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four CaO6 octahedra, corners with two equivalent MnO5 square pyramids, corners with two equivalent MnO5 trigonal bipyramids, edges with three CaO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 64–77°. There are a spread of Mn–O bond distances ranging from 2.11–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with three OCa3Mn2 trigonal bipyramids, corners with four OCa2Mn2 trigonal pyramids, and edges with four OCa3Mn2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with six OCa3Mn2 trigonal bipyramids, corners with four OCa2Mn2 trigonal pyramids, and edges with two OCa3Mn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two Mn+2.50+ atoms to form OCa2Mn2 trigonal pyramids that share corners with eight OCa3Mn2 trigonal bipyramids, a cornercorner with one OCa2Mn2 trigonal pyramid, edges with two OCa2Mn3 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Ca2+ and two Mn+2.50+ atoms to form OCa2Mn2 trigonal pyramids that share corners with seven OCa3Mn2 trigonal bipyramids, a cornercorner with one OCa2Mn2 trigonal pyramid, an edgeedge with one OCa2Mn3 trigonal bipyramid, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Ca2+ and two Mn+2.50+ atoms to form OCa2Mn2 trigonal pyramids that share corners with eight OCa3Mn2 trigonal bipyramids, a cornercorner with one OCa2Mn2 trigonal pyramid, edges with two OCa2Mn3 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Ca2+ and two Mn+2.50+ atoms to form distorted OCa2Mn2 trigonal pyramids that share corners with eight OCa3Mn2 trigonal bipyramids, a cornercorner with one OCa2Mn2 trigonal pyramid, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+ and three Mn+2.50+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and two Mn+2.50+ atoms to form distorted OCa3Mn2 trigonal bipyramids that share corners with four OCa2Mn3 trigonal bipyramids, corners with four OCa2Mn2 trigonal pyramids, and edges with five OCa2Mn3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Ca2+ and two Mn+2.50+ atoms to form distorted OCa3Mn2 trigonal bipyramids that share corners with three OCa2Mn3 trigonal bipyramids, corners with four OCa2Mn2 trigonal pyramids, and edges with two OCa2Mn3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with four OCa2Mn3 trigonal bipyramids, edges with five OCa3Mn2 trigonal bipyramids, and edges with two OCa2Mn2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with two OCa3Mn2 trigonal bipyramids, corners with five OCa2Mn2 trigonal pyramids, edges with two OCa3Mn2 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with four OCa3Mn2 trigonal bipyramids, corners with five OCa2Mn2 trigonal pyramids, edges with four OCa3Mn2 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+ and three Mn+2.50+ atoms. In the sixteenth O2- site, O2- is bonded to two Ca2+ and three Mn+2.50+ atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with four OCa3Mn2 trigonal bipyramids, corners with five OCa2Mn2 trigonal pyramids, edges with four OCa3Mn2 trigonal bipyramids, and an edgeedge with one OCa2Mn2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V4O11F by Materials Project

Li7V4O11F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. The Li–F bond length is 2.04 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–27°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. The Li–F bond length is 1.96 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. The Li–F bond length is 2.54 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of V–O bond distances ranging from 1.88–2.10 Å. In the second V4+ site, V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent VO5F octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. The V–F bond length is 2.15 Å. In the third V4+ site, V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two VO5F octahedra, corners with four LiO6 octahedra, edges with two equivalent VO5F octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. The V–F bond length is 2.18 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with three LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with seven OLi4V2 octahedra, and edges with four OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with seven OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–5°. In the third O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form distorted OLi4V2 octahedra that share corners with two OLi4V2 octahedra, corners with two OLi3V2 square pyramids, edges with four OLi4V2 octahedra, edges with three OLi3V2 square pyramids, and edges with two equivalent OLi3V2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with two OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with seven OLi4V2 octahedra, and edges with three OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with three OLi3V2 square pyramids, corners with two equivalent OLi3V2 trigonal bipyramids, edges with four OLi4V2 octahedra, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with three OLi4V2 octahedra, corners with five OLi3V2 square pyramids, edges with four OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–17°. In the eighth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form distorted OLi3V2 trigonal bipyramids that share corners with two OLi4V2 octahedra, corners with four OLi3V2 square pyramids, edges with three OLi4V2 octahedra, and edges with three OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 16–21°. In the ninth O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form distorted OLi3V2 square pyramids that share corners with two OLi4V2 octahedra, corners with five OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with three OLi4V2 octahedra, edges with two OLi3V2 square pyramids, and an edgeedge with one OLi3V2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two V4+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with two OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with five OLi4V2 octahedra, and edges with five OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the eleventh O2- site, O2- is bonded to three Li1+ and two V4+ atoms to form OLi3V2 square pyramids that share corners with two OLi4V2 octahedra, corners with three OLi3V2 square pyramids, a cornercorner with one OLi3V2 trigonal bipyramid, edges with six OLi4V2 octahedra, and edges with two OLi3V2 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. F1- is bonded in a 5-coordinate geometry to three Li1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8FeCo9O20 by Materials Project

Li8FeCo9O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are 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 FeO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. There are five inequivalent Co+3.22+ sites. In the first Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the second Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the fourth Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the fifth Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There is two shorter (1.92 Å) and four longer (1.93 Å) Co–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2FeCo2 square pyramids, edges with six OLi3Co3 octahedra, and edges with two OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and two equivalent Co+3.22+ atoms to form OLi2FeCo2 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with three OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.22+ atoms to form OLi3Co3 octahedra that share corners with two OLi3FeCo2 octahedra, corners with four OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with seven OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Co+3.22+ atoms to form OLi2FeCo2 square pyramids that share corners with three OLi3Co3 octahedra, corners with six OLi2Co3 square pyramids, edges with four OLi3FeCo2 octahedra, and edges with four OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co+3.22+ atoms to form OLi3FeCo2 octahedra that share corners with three OLi3Co3 octahedra, corners with three OLi2FeCo2 square pyramids, edges with four OLi3Co3 octahedra, and edges with eight OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.22+ atoms to form OLi3Co3 octahedra that share corners with two OLi3FeCo2 octahedra, corners with four OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with seven OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with three OLi3FeCo2 octahedra, corners with six OLi2Co3 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2FeCo2 square pyramids, edges with six OLi3FeCo2 octahedra, and edges with two OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+3.22+ atoms to form OLi3Co3 octahedra that share corners with three OLi3Co3 octahedra, corners with three OLi2FeCo2 square pyramids, edges with four OLi3Co3 octahedra, and edges with eight OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with three OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y13Ho3O24 by Materials Project

Ho3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–O bond lengths are 2.29 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.29 Å) and two longer (2.30 Å) Ho–O bond lengths. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.26–2.34 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the seventh O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OY4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Ho2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y13O24 by Materials Project

Gd3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.39 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OGdY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OGdY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OGd2Y2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7MgNi7O16 by Materials Project

Li7MgNi7O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 1.94–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mg–O bond distances ranging from 1.99–2.08 Å. There are five inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.89–2.07 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the fifth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ni–O bond distances ranging from 1.84–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2MgNi2 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2MgNi2 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2MgNi2 square pyramid, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to two Li1+, one Mg2+, and three Ni+3.29+ atoms to form OLi2MgNi3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi2MgNi2 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2MgNi2 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. In the seventh O2- site, O2- is bonded to three Li1+ and two Ni+3.29+ atoms to form OLi3Ni2 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2MgNi2 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi2MgNi2 square pyramids that share corners with five OLi3Ni3 octahedra, corners with four OLi2MgNi2 square pyramids, edges with five OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li3Ti5O14 by Materials Project

Na5Li3Ti5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.29–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Na–O bond distances ranging from 2.29–2.50 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with five NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with three NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Na–O bond distances ranging from 2.27–2.45 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.13–2.52 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 NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.08–2.27 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 four NaO6 octahedra, an edgeedge with one LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with three LiO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form ONaLi2Ti2 square pyramids that share corners with four ONa3LiTi2 octahedra, corners with five ONaLi2Ti2 square pyramids, edges with five ONa3LiTi2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the second O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form ONa3LiTi2 octahedra that share corners with four ONa2Li2Ti2 octahedra, corners with two ONaLi2Ti2 square pyramids, edges with eight ONa3LiTi2 octahedra, and edges with four ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with three ONa2Li2Ti2 octahedra, corners with three ONaLi2Ti2 square pyramids, edges with nine ONa3LiTi2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the fourth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with three ONa3LiTi2 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and an edgeedge with one ONaLi2Ti2 square pyramid. The corner-sharing octahedra tilt angles range from 3–16°. In the fifth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti4+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with four ONa3LiTi2 octahedra, corners with two equivalent ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and edges with five ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 1–17°. In the sixth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti4+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with three ONa2Li2Ti2 octahedra, corners with three ONaLi2Ti2 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with six ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–17°. In the seventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with four ONa2Li2Ti2 octahedra, corners with two equivalent ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and edges with five ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. In the eighth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 square pyramids that share corners with three ONa3Ti3 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with seven ONa3LiTi2 octahedra, and an edgeedge with one ONaLi2Ti2 square pyramid. The corner-sharing octahedra tilt angles range from 8–10°. In the ninth O2- site, O2- is bonded to two Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa2LiTi2 square pyramids that share corners with three ONa3LiTi2 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with two ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti4+ atoms to form distorted ONa3Ti3 octahedra that share corners with three ONa3LiTi2 octahedra, corners with three ONa2Ti3 square pyramids, edges with nine ONa3LiTi2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the eleventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form distorted ONa3LiTi2 octahedra that share corners with four ONa3LiTi2 octahedra, corners with two ONa2Ti3 square pyramids, edges with eight ONa3LiTi2 octahedra, and edges with four ONa2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with four ONa2Li2Ti2 octahedra, corners with five ONaLi2Ti2 square pyramids, edges with five ONa2Li2Ti2 octahedra, and edges with three ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the thirteenth O2- site, O2- is bonded to one Na1+, two Li1+, and two Ti4+ atoms to form distorted ONaLi2Ti2 square pyramids that share corners with three ONa3Ti3 octahedra, corners with six ONaLi2Ti2 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with two ONa2LiTi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. In the fourteenth O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti4+ atoms to form ONa3LiTi2 octahedra that share corners with three ONa3LiTi2 octahedra, corners with three ONa2Ti3 square pyramids, edges with six ONa3LiTi2 octahedra, and edges with six ONaLi2Ti2 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–N bond distances ranging from 2.01–2.08 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ti–N bond distances ranging from 1.97–2.06 Å. There are one shorter (2.09 Å) and one longer (2.13 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.05 Å) and one longer (2.14 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.96–2.09 Å. There are a spread of Ti–O bond distances ranging from 2.01–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–N bond distances ranging from 1.94–2.06 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 1.99–2.11 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–N bond distances ranging from 1.95–2.13 Å. There are one shorter (2.11 Å) and one longer (2.15 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 1.93–2.07 Å. There are one shorter (2.14 Å) and one longer (2.17 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.02–2.12 Å. The Ti–O bond length is 2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–N bond distances ranging from 1.95–2.08 Å. There are one shorter (2.10 Å) and one longer (2.15 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are two shorter (2.03 Å) and one longer (2.09 Å) Ti–O bond lengths. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ti–N bond distances ranging from 1.98–2.11 Å. The Ti–O bond length is 2.14 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–N bond distances ranging from 1.97–2.15 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Ti–O bond lengths. In the fourteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–N bond distances ranging from 2.03–2.09 Å. The Ti–O bond length is 2.10 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.99–2.09 Å. There are one shorter (2.09 Å) and one longer (2.14 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ti–N bond distances ranging from 2.02–2.09 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Ti–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one NTi4 tetrahedra, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 tetrahedra, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 tetrahedra that share corners with four OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 tetrahedra, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 tetrahedra, corners with three OTi4 trigonal pyramids, cor

36 MATERIALS SCIENCE↗