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DOE OSTI2020

Materials Data on Li9Fe4(BO3)8 by Materials Project

Li9Fe4(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.30 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and corners with three FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the fourth Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.87–2.03 Å. In the fifth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the tenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the eleventh Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the twelfth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share edges with two LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the thirteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the fourteenth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the fifteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the sixteenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the seventeenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. In the eighteenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. In the fourth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. In the sixth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.06 Å. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. In the eighth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are sixteen inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one B atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one B atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Li and one B atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the seventh O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB tetrahedra. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one B atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Li and one B atom. In the eleventh O site, O is bonded to two Li, one Fe, and one B atom to form a mixture of distorted edge and corner-sharing OLi2FeB trigonal pyramids. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Li and one B atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one B atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one B atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one B atom. In the twentieth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one B atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one B atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one B atom. In the twenty-third O site, O is bonded to two Li, one Fe, and one B atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twenty-fourth O site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7VSiO8 by Materials Project

Rb7VSiO8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two RbO6 pentagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.79–2.91 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two VO4 tetrahedra, edges with two RbO6 pentagonal pyramids, and an edgeedge with one VO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.72–2.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.19 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.22 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.14 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.14 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.18 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.25 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.57 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.44 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.42 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.32 Å. In the thirteenth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent RbO6 pentagonal pyramids, a cornercorner with one VO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one VO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.78–3.16 Å. In the fourteenth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent RbO6 pentagonal pyramids, a cornercorner with one VO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one VO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.76–3.23 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, a cornercorner with one RbO5 trigonal bipyramid, and an edgeedge with one RbO5 trigonal bipyramid. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, corners with two RbO5 trigonal bipyramids, and edges with two RbO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, a cornercorner with one RbO5 trigonal bipyramid, and an edgeedge with one RbO5 trigonal bipyramid. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO6 pentagonal pyramid, corners with two RbO5 trigonal bipyramids, and edges with two RbO6 pentagonal pyramids. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHfMg30O31 by Materials Project

NaMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Na–O bond distances ranging from 2.25–2.27 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one NaO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.09–2.18 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Na and five Mg atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaMg14O15 by Materials Project

CsNaMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.63–3.00 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.18 Å) and one longer (2.51 Å) Na–O bond lengths. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with six MgO6 octahedra, edges with four MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.41 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.08–2.33 Å. In the fifth Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.95 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 2.00–2.24 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. There are three shorter (2.11 Å) and two longer (2.25 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with three equivalent MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.93–2.25 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, corners with five MgO5 trigonal bipyramids, edges with three MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight ONaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form distorted ONaMg5 octahedra that share corners with four ONaMg5 octahedra, corners with two equivalent ONa2Mg3 trigonal bipyramids, edges with two equivalent ONaMg5 octahedra, and edges with six OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–20°. In the third O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form OCsMg5 octahedra that share corners with four ONaMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent OCs2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–20°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, corners with two OMg5 trigonal bipyramids, edges with three OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two ONa2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–17°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with six OMg5 trigonal bipyramids, and edges with seven OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Mg2+ atoms to form ONa2Mg3 trigonal bipyramids that share corners with four OMg6 octahedra, corners with four OMg5 trigonal bipyramids, and edges with six ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 7–74°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with three OCs2Mg3 trigonal bipyramids, edges with eight OCsMg5 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg6 octahedra, corners with six OMg5 trigonal bipyramids, and edges with two equivalent ONaMg5 octahedra. The corner-sharing octahedral tilt angles are 63°. In the ninth O2- site, O2- is bonded to two equivalent Cs1+ and three Mg2+ atoms to form OCs2Mg3 trigonal bipyramids that share corners with three OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the tenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four equivalent ONaMg5 octahedra, edges with six ONaMg5 octahedra, an edgeedge with one OMg5 square pyramid, and edges with four OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–24°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHfMg30O31 by Materials Project

KMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of K–O bond distances ranging from 2.36–2.38 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.95–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.23 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.21 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and two longer (2.19 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.09–2.17 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the tenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourteenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHfMg30O31 by Materials Project

LiMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 2.19–2.22 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 2.06–2.23 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.10–2.19 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Li and five Mg atoms to form a mixture of corner and edge-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the tenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn2O4 by Materials Project

KMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.64 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.64 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.42–2.65 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.41–2.65 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded to one K1+ and three Mn+3.50+ atoms to form distorted OKMn3 trigonal pyramids that share corners with three OK2Mn3 trigonal bipyramids, corners with two OKMn3 trigonal pyramids, and edges with five OK2Mn3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with three OKMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, corners with three OKMn3 trigonal pyramids, edges with four OK2Mn3 trigonal bipyramids, and edges with two OKMn3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two K1+ and three Mn+3.50+ atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with four OK2Mn3 trigonal bipyramids, edges with four OK2Mn3 trigonal bipyramids, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrY8(CuO5)4 by Materials Project

Ba3SrY8(CuO5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.29 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.30 Å. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.28–2.40 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.28–2.38 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.29–2.40 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.33–2.38 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. In the seventh Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. In the eighth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.33 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.30 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.31 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.30 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, two Y3+, and one Cu2+ atom to form distorted OBa2SrY2Cu octahedra that share corners with two equivalent OBa2SrY2Cu octahedra and edges with two equivalent OBaSr2Y2Cu octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to three Ba2+, two Y3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Y2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, two Y3+, and one Cu2+ atom to form distorted OBaSr2Y2Cu octahedra that share corners with two equivalent OBaSr2Y2Cu octahedra and edges with two equivalent OBa2SrY2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Y2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Y3+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er9MnS14 by Materials Project

Er9MnS14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Er–S bond distances ranging from 2.70–3.06 Å. In the second Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–67°. There are a spread of Er–S bond distances ranging from 2.70–2.90 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Er–S bond distances ranging from 2.69–3.02 Å. In the fourth Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with four ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–67°. There are a spread of Er–S bond distances ranging from 2.69–2.91 Å. In the fifth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one MnS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Er–S bond distances ranging from 2.63–2.71 Å. In the sixth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Er–S bond distances ranging from 2.63–2.71 Å. In the seventh Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the eighth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent MnS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with three equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Er–S bond distances ranging from 2.64–2.75 Å. In the ninth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with six ErS7 pentagonal bipyramids, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Er–S bond distances ranging from 2.64–2.78 Å. Mn is bonded to six S atoms to form MnS6 octahedra that share corners with three ErS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with three equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Mn–S bond distances ranging from 2.55–2.71 Å. There are fourteen inequivalent S sites. In the first S site, S is bonded to three Er and two equivalent Mn atoms to form SEr3Mn2 trigonal bipyramids that share corners with five SEr3Mn tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr3Mn tetrahedra, and edges with five SEr3Mn2 trigonal bipyramids. In the second S site, S is bonded to five Er atoms to form SEr5 trigonal bipyramids that share corners with five SEr4 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the third S site, S is bonded to four Er and one Mn atom to form SEr4Mn trigonal bipyramids that share corners with five SEr3Mn tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr3Mn2 trigonal bipyramids. In the fourth S site, S is bonded to five Er atoms to form SEr5 trigonal bipyramids that share corners with five SEr4 tetrahedra, corners with four SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the fifth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr3Mn tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mn tetrahedra, and edges with six SEr3Mn2 trigonal bipyramids. In the sixth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr4 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the seventh S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr4 tetrahedra, and edges with six SEr4Mn trigonal bipyramids. In the eighth S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three SEr3Mn tetrahedra, and edges with six SEr5 trigonal bipyramids. In the ninth S site, S is bonded to three Er and one Mn atom to form distorted SEr3Mn tetrahedra that share corners with three SEr3Mn tetrahedra, corners with nine SEr3Mn2 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the tenth S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SEr4 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the eleventh S site, S is bonded to four Er atoms to form SEr4 tetrahedra that share corners with three SEr4 tetrahedra, corners with nine SEr3Mn2 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the twelfth S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three SEr3Mn tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the thirteenth S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Er and two equivalent Mn atoms. In the fourteenth S site, S is bonded in a square co-planar geometry to four Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.41 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.33 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.36 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.30 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.35 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.28 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.29 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.35 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two MnO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca49Mo12N56O3 by Materials Project

Sr2Ca49Mo12N56O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to six N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.08 Å. There are one shorter (2.63 Å) and one longer (2.73 Å) Sr–O bond lengths. There are twenty-five inequivalent Ca sites. In the first Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with two CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.33–2.93 Å. In the second Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with eight CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ca–N bond distances ranging from 2.40–2.71 Å. In the third Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share a cornercorner with one CaN5O octahedra, a cornercorner with one CaN4O square pyramid, corners with two MoN4 tetrahedra, edges with six CaN6 octahedra, edges with three CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. In the fourth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with three CaN6 octahedra, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, an edgeedge with one CaN4O square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ca–N bond distances ranging from 2.34–2.83 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to five N and one O atom. There are a spread of Ca–N bond distances ranging from 2.47–2.97 Å. The Ca–O bond length is 2.41 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to four N and one O atom. There are a spread of Ca–N bond distances ranging from 2.36–2.45 Å. The Ca–O bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the eighth Ca site, Ca is bonded to four N and one O atom to form CaN4O square pyramids that share corners with two CaN6 octahedra, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, and edges with two CaN5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.49–2.79 Å. The Ca–O bond length is 2.32 Å. In the ninth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three CaN6 octahedra, edges with two CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of Ca–N bond distances ranging from 2.45–2.69 Å. In the tenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Ca–N bond distances ranging from 2.40–2.85 Å. In the eleventh Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two equivalent CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the twelfth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–N bond distances ranging from 2.36–2.75 Å. In the thirteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with three CaN6 octahedra, edges with three CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the fourteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of Ca–N bond distances ranging from 2.46–2.67 Å. The Ca–O bond length is 2.31 Å. In the fifteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN5O octahedra, corners with two CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Ca–N bond distances ranging from 2.43–2.96 Å. The Ca–O bond length is 2.36 Å. In the sixteenth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with six CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with four CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–90°. There are a spread of Ca–N bond distances ranging from 2.34–2.67 Å. In the seventeenth Ca site, Ca is bonded to five N atoms to form CaN5 square pyramids that share corners with five CaN6 octahedra, corners with three MoN4 tetrahedra, edges with four CaN6 octahedra, and an edgeedge with one CaN5 square pyramid. The corner-sharing octahedra tilt angles range from 1–88°. There are a spread of Ca–N bond distances ranging from 2.47–2.59 Å. In the eighteenth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with five CaN6 octahedra, a cornercorner with one CaN4O square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Ca–N bond distances ranging from 2.40–2.59 Å. In the nineteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with three MoN4 tetrahedra, edges with six CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ca–N bond distances ranging from 2.36–2.76 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.04 Å. In the twenty-first Ca site, Ca is bonded to four N and one O atom to form distorted CaN4O square pyramids that share corners with four CaN6 octahedra, a cornercorner with one CaN4O square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, and faces with two equivalent CaN5O octahedra. The corner-sharing octahedra tilt angles range from 34–90°. There are a spread of Ca–N bond distances ranging from 2.48–2.71 Å. The Ca–O bond length is 2.26 Å. In the twenty-second Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.41–3.02 Å. In the twenty-third Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with two CaN6 octahedra, and faces with two equivalent CaN4O square pyramids. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. The Ca–O bond length is 2.30 Å. In the twenty-fourth Ca site, Ca is bonded to five N atoms to form CaN5 trigonal bipyramids that share corners with two CaN5O octahedra, corners with three CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with two CaN6 octahedra, an edgeedge with one CaN5 square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. In the twenty-fifth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with four CaN6 octahedra, corners with two equivalent CaN5 square pyramids, corners with four MoN4 tetrahedra, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–83°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the second Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with three CaN6 octahedra, corners with three CaN5 square pyramids, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Mo–N bond distances ranging from 1.88–1.91 Å. In the third Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one CaN5 trigonal bipyramid, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 8–81°. There are a spread of Mo–N bond distances ranging from 1.87–1.93 Å. In the fourth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with seven CaN6 octahedra and edges with five CaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–84°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the fifth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with two CaN6 octahedra, corners with four CaN5 square pyramids, corners with two equivalent CaN5 trigonal bipyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 square

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al22PbO34 by Materials Project

Al22PbO34 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are fifteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the second Al3+ site, Al3+ is bonded to six O2- 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 1.82–2.10 Å. In the third Al3+ site, Al3+ is bonded to six O2- 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 1.82–2.10 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- 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 53–57°. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- 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 1.82–2.00 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- 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 1.81–2.01 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.81–1.85 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the tenth Al3+ site, Al3+ is bonded to six O2- 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 eleventh Al3+ site, Al3+ is bonded to four O2- 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 53–54°. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to four O2- 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 53–55°. There are a spread of Al–O bond distances ranging from 1.74–1.84 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- 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 1.83–2.06 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- 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 1.81–2.13 Å. Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.85 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Al3+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8(MnN3)3 by Materials Project

Sr8(MnN3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with five SrN6 pentagonal pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two SrN5 square pyramids, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.58–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with three SrN5 square pyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.71–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with three SrN5 square pyramids, a cornercorner with one SrN5 trigonal bipyramid, edges with two SrN6 pentagonal pyramids, edges with two SrN5 square pyramids, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with five SrN5 square pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.83 Å. In the seventh Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with three SrN6 pentagonal pyramids, corners with two SrN5 trigonal bipyramids, edges with two SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.60–2.85 Å. In the eighth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 pentagonal pyramid, a cornercorner with one SrN5 square pyramid, edges with three SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.54–2.87 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.71–1.76 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.70–1.78 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Mn–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted edge-sharing NSr5Mn octahedra. In the fourth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the fifth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9S10 by Materials Project

Ti9S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ti+2.22+ sites. In the first Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the second Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.63 Å. In the third Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. In the fourth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the fifth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.51 Å. In the sixth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the seventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Ti–S bond distances ranging from 2.36–2.65 Å. In the eighth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.40–2.54 Å. In the ninth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.46–2.53 Å. In the tenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. In the eleventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.64 Å. In the twelfth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Ti–S bond distances ranging from 2.38–2.55 Å. In the thirteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–S bond distances ranging from 2.47–2.52 Å. In the fourteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.48–2.51 Å. In the fifteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.57 Å. In the sixteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.36–2.57 Å. In the seventeenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Ti–S bond distances ranging from 2.39–2.64 Å. In the eighteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are a spread of Ti–S bond distances ranging from 2.38–2.55 Å. In the nineteenth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–S bond distances ranging from 2.46–2.52 Å. In the twentieth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.61 Å. In the twenty-first Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-second Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-third Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.56 Å. In the twenty-fourth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.55 Å. In the twenty-fifth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.48–2.50 Å. In the twenty-sixth Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Ti–S bond distances ranging from 2.38–2.61 Å. In the twenty-seventh Ti+2.22+ site, Ti+2.22+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.64 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with three STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with four STi5 trigonal bipyramids, edges with three STi6 pentagonal pyramids, edges with four STi5 square pyramids, and an edgeedge with one STi5 trigonal bipyramid. In the second S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share corners with three STi6 pentagonal pyramids, corners with four STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with five STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with two STi5 trigonal bipyramids. In the third S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share corners with two STi6 pentagonal pyramids, corners with three STi5 square pyramids, a cornercorner with one STi5 trigonal bipyramid, edges with four STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with five STi5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with five STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with two STi6 pentagonal pyramids, edges with four STi5 square pyramids, and edges with two STi5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share a cornercorner with one STi6 pentagonal pyramid, corners with three STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with five STi5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share corners with two STi6 pentagonal pyramids, corners with four STi5 square pyramids, corners with three STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with three STi5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with two STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with five STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with four STi6 pentagonal pyramids, and edges with three STi5 square pyramids. In the eighth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share a cornercorner with one STi6 octahedra, corners with two STi5 square pyramids, corners with three STi5 trigonal bipyramids, edges with six STi6 pentagonal pyramids, edges with three STi5 square pyramids, and edges with three STi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the ninth S2- site, S2- is bonded to six Ti+2.22+ atoms to form distorted STi6 pentagonal pyramids that share corners with two STi6 pentagonal pyramids, corners with three STi5 square pyramids, a cornercorner with one STi5 trigonal bipyramid, an edgeedge with one STi6 octahedra, edges with five STi6 pentagonal pyramids, edges with two STi5 square pyramids, and edges with four STi5 trigonal bipyramids. In the tenth S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share a cornercorner with one STi6 pentagonal pyramid, corners with four STi5 square pyramids, corners with four STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with six STi6 pentagonal pyramids, and an edgeedge with one STi5 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to five Ti+2.22+ atoms to form distorted STi5 trigonal bipyramids that share a cornercorner with one STi6 octahedra, corners with three STi6 pentagonal pyramids, corners with three STi5 square pyramids, corners with two STi5 trigonal bipyramids, edges with four STi6 pentagonal pyramids, an edgeedge with one STi5 square pyramid, and edges with three STi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the twelfth S2- site, S2- is bonded to five Ti+2.22+ atoms to form STi5 square pyramids that share corners with two STi6 pentagonal pyramids, corners with two STi5 square pyramids, corners with five STi5 trigonal bipyramids, an edgeedge with one STi6 octahedra, edges with four STi6 pentagonal pyramids, and edges with three STi5 square pyramids. In the thirteenth S2- site, S2- is bonded to six Ti+2.22+ atoms to form STi6 octahedra that share corners with four STi6 pentagonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al22CdO34 by Materials Project

CdAl22O34 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cd2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.77 Å. There are fifteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- 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 1.90–1.92 Å. In the second Al3+ site, Al3+ is bonded to six O2- 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 1.81–2.11 Å. In the third Al3+ site, Al3+ is bonded to six O2- 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 1.81–2.08 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- 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 1.69–1.82 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- 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 1.81–2.02 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- 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 1.81–2.02 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- 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 1.82–2.04 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- 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 52–55°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- 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 52–55°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.81 Å) and one longer (1.82 Å) Al–O bond length. In the fourteenth Al3+ site, Al3+ is bonded to six O2- 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 1.82–2.05 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- 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 1.81–2.11 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+ and three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr24Ta8O43 by Materials Project

Sr24Ta8O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to five O2- atoms to form SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 square pyramids. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Sr–O bond distances ranging from 2.33–2.59 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with three equivalent TaO6 octahedra and corners with two equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Sr–O bond distances ranging from 2.36–2.73 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.96 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 square pyramids that share corners with five TaO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.75 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.17 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.81 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Sr–O bond distances ranging from 2.36–2.71 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.74 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sr–O bond distances ranging from 2.39–2.75 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twentieth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, an edgeedge with one SrO7 pentagonal bipyramid, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sr–O bond distances ranging from 2.34–2.74 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.96 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the twenty-third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 square pyramids, corners with three equivalent TaO5 trigonal bipyramids, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.39–2.69 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.70 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with three equivalent SrO6 pentagonal pyramids and corners with two equivalent SrO5 square pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.02 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.98–2.08 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six SrO6 pentagonal pyramids and a faceface with one SrO7 pentagonal bipyramid. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted edge and corner-sharing OSr4Ta square pyramids. In the thirty-second O2- site, O2- is bonded to four Sr2+ and one Ta+4.75+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4Ta square pyramids. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Sr2+ and one Ta+4.75+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7B18O by Materials Project

Li7B18O crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.44–2.62 Å. The Li–O bond length is 1.94 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.41–2.74 Å. In the third Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 2.06 Å. In the fourth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.35–2.59 Å. The Li–O bond length is 1.89 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to eighteen B atoms. There are a spread of Li–B bond distances ranging from 2.45–2.77 Å. In the sixth Li site, Li is bonded in a single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.54–2.66 Å. The Li–O bond length is 1.97 Å. In the seventh Li site, Li is bonded in a single-bond geometry to eight B and one O atom. There are a spread of Li–B bond distances ranging from 2.43–2.80 Å. The Li–O bond length is 1.92 Å. There are fifteen inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.64–1.77 Å. In the second B site, B is bonded in a 1-coordinate geometry to two equivalent Li and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.83 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.83 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.73 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.76 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.82 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) B–B bond length. In the eighth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) B–B bond length. In the ninth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to two equivalent Li and five B atoms. There is one shorter (1.68 Å) and one longer (1.83 Å) B–B bond length. In the eleventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.81 Å. In the twelfth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the thirteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.82 Å. In the fourteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. The B–B bond length is 1.68 Å. In the fifteenth B site, B is bonded in a 1-coordinate geometry to four Li and five B atoms. O is bonded to six Li atoms to form corner-sharing OLi6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti5O12 by Materials Project

Li4Ti5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with seven OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and edges with two OLi2Ti2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with five OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with seven OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six OLiTi3 tetrahedra, corners with three OLi2Ti2 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 tetrahedra that share a cornercorner with one OLiTi3 tetrahedra, corners with six OLi2Ti2 trigonal pyramids, and edges with three OLiTi3 tetrahedra.

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