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DOE OSTI2020

Materials Data on Fe8O9 by Materials Project

Fe8O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Fe–O bond distances ranging from 2.17–2.25 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 2.15–2.26 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.13–2.30 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. In the ninth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Fe–O bond distances ranging from 2.15–2.29 Å. In the tenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.08–2.23 Å. In the eleventh Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the twelfth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the thirteenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Fe–O bond distances ranging from 2.15–2.29 Å. In the fourteenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. In the fifteenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.16–2.26 Å. In the sixteenth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 2.10–2.25 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the second O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with three OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with two OFe6 octahedra, and edges with ten OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the fifth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the sixth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with two OFe6 octahedra, and edges with ten OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with three OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the eighth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. In the ninth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the tenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the eleventh O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share a cornercorner with one OFe6 octahedra, corners with five OFe5 square pyramids, edges with three OFe6 octahedra, and edges with nine OFe5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the thirteenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the fourteenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the sixteenth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share a cornercorner with one OFe6 octahedra, corners with five OFe5 square pyramids, edges with three OFe6 octahedra, and edges with nine OFe5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the seventeenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the eighteenth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17V16O32 by Materials Project

Li17V16O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.15–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.14–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.53 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.16–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–O bond distances ranging from 1.91–1.94 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.53 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. There are sixteen inequivalent V+2.94+ sites. In the first V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the second V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of V–O bond distances ranging from 2.04–2.10 Å. In the third V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of V–O bond distances ranging from 2.12–2.14 Å. In the fourth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the fifth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the sixth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. In the seventh V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.03–2.11 Å. In the eighth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. In the ninth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of V–O bond distances ranging from 2.05–2.10 Å. In the tenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the eleventh V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the twelfth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the thirteenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the fourteenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of V–O bond distances ranging from 2.04–2.10 Å. In the fifteenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the sixteenth V+2.94+ site, V+2.94+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 2.04–2.10 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and three V+2.94+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three V+2.94+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three V+2.94+ atoms. In the ninth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Ti11CrO36 by Materials Project

Li24Ti11CrO36 is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.11–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.12 Å) and two longer (2.14 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.05 Å) and four longer (2.20 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.12 Å) and two longer (2.14 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.12 Å) and two longer (2.14 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.12 Å) and two longer (2.14 Å) Li–O bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. There are eleven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cr–O bond distances ranging from 1.94–1.98 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cr4+ atom to form a mixture of edge and corner-sharing OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi4Ti2 octahedra and edges with twelve OLi4TiCr octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six OLi4TiCr octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the ninth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OLi4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24TiCr11O36 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li35(RuO4)12 by Materials Project

Li35(RuO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty-one inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the twenty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.91–2.09 Å. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.87–2.10 Å. In the third Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ru–O bond distances ranging from 1.90–2.08 Å. In the fourth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ru–O bond distances ranging from 1.91–2.08 Å. In the fifth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Ru–O bond distances ranging from 1.87–2.12 Å. In the sixth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.90–2.09 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with six OLi5Ru octahedra, edges with nine OLi5Ru octahedra, and edges with three OLi4Ru square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the second O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi5Ru octahedra, a cornercorner with one OLi3Ru2 square pyramid, edges with eleven OLi4Ru2 octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 4–10°. In the third O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi4Ru2 octahedra, a cornercorner with one OLi4Ru square pyramid, and edges with twelve OLi4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the fourth O site, O is bonded to five Li and one Ru atom to form OLi5Ru octahedra that share corners with five OLi4Ru2 octahedra, a cornercorner with one OLi4Ru square pyramid, edges with eleven OLi5Ru octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 4–8°. In the fifth O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi5Ru octahedra, a cornercorner with one OLi4Ru square pyramid, edges with eleven OLi4Ru2 octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 5–10°. In the sixth O site, O is bonded to five Li and one Ru atom to form a mixture of edge and corner-sharing OLi5Ru octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the seventh O site, O is bonded to five Li and one Ru atom to form OLi5Ru octahedra that share corners with five OLi4Ru2 octahedra, a cornercorner with one OLi4Ru square pyramid, edges with eleven OLi5Ru octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 5–6°. In the eighth O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi5Ru octahedra, a cornercorner with one OLi3Ru2 square pyramid, edges with eleven OLi5Ru octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 4–7°. In the ninth O site, O is bonded to five Li and one Ru atom to form OLi5Ru octahedra that share corners with six OLi4Ru2 octahedra, edges with nine OLi4Ru2 octahedra, and edges with three OLi4Ru square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the tenth O site, O is bonded to four Li and two Ru atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7(WO3)20 by Materials Project

Na7(WO3)20 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.75 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.80 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.78 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.81 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.78 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.70–2.82 Å. There are twenty inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.92–2.00 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.91 Å) and five longer (1.95 Å) W–O bond length. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.03 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.95 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.95–2.02 Å. In the twentieth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.91–2.00 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent W atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twentieth O site, O is bonded in a linear geometry to two W atoms. In the twenty-first O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O site, O is bonded in a linear geometry to two W atoms. In the twenty-third O site, O is bonded in a linear geometry to two W atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two W atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two W atoms. In the twenty-seventh O site, O is bonded in a linear geometry to two W atoms. In the twenty-eighth O site, O is bonded in a linear geometry to two W atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two W atoms. In the thirtieth O site, O is bonded in a linear geometry to two W atoms. In the thirty-first O site, O is bonded in a linear geometry to two W atoms. In the thirty-second O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirty-third O site, O is bonded in a linear geometry to two W atoms. In the thirty-fourth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-fifth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the thirty-ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge, face, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fortieth O site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30BO31 by Materials Project

Mg30HfO31B crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one boron molecule and one Mg30HfO31 framework. In the Mg30HfO31 framework, 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 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 2.02–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent 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 2.01–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent 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 2.02–2.17 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 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 2.13–2.15 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 two shorter (2.11 Å) and four longer (2.14 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 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, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. 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 2.09–2.20 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, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 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 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 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, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 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 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 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 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 2.10–2.19 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. 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 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 five Mg atoms to form distorted OMg5 square pyramids that share corners with four OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. 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, edges with eight OMg6 octahedra, and edges with three OMg5 square pyramids. 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, edges with nine OMg6 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with seven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with nine OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. 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 five Mg atoms to form distorted OMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with nine OHfMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. 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 Li2PdO3 by Materials Project

Li2PdO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.98–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two PdO6 octahedra, corners with four LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.00–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.03–2.44 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three PdO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with five PdO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.02–2.41 Å. There are twelve inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the second Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Pd–O bond distances ranging from 2.02–2.07 Å. In the third Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Pd–O bond distances ranging from 2.03–2.06 Å. In the fourth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Pd–O bond distances ranging from 2.02–2.06 Å. In the fifth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Pd–O bond distances ranging from 2.04–2.07 Å. In the sixth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Pd–O bond distances ranging from 2.01–2.09 Å. In the seventh Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with four PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Pd–O bond distances ranging from 2.00–2.10 Å. In the eighth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Pd–O bond distances ranging from 2.02–2.08 Å. In the ninth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with two equivalent PdO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Pd–O bond distances ranging from 1.99–2.11 Å. In the tenth Pd4+ site, Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share a cornercorner with one PdO6 octahedra, corners with five LiO6 octahedra, edges with two PdO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Pd–O bond distances ranging from 2.01–2.14 Å. In the eleventh Pd4+ site, Pd4+ is bonded to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Co3Ni7O20 by Materials Project

Li10Co3Ni7O20 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.09–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CoO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, edges with three CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, edges with three CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, edges with three CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CoO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, edges with three CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. There are seven inequivalent Ni+2.57+ sites. In the first Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the second Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. In the third Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. In the fourth Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the fifth Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 1.91–2.08 Å. In the sixth Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. In the seventh Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 1.90–2.18 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni+2.57+ atom to form a mixture of edge and corner-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form OLi3CoNi2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni+2.57+ atom to form a mixture of edge and corner-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni+2.57+ atom to form OLi3Co2Ni octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form OLi3CoNi2 octahedra that share corners with six OLi3CoNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form OLi3CoNi2 octahedra that share corners with six OLi3CoNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni+2.57+ atom to form OLi3Co2Ni octahedra that share corners with six OLi3CoNi2 octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3CoNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Co21O40 by Materials Project

Li20Co21O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.51 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.88–2.60 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.86–2.60 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the seventeenth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.88–2.57 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the seventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the eighth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 2.06–2.10 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the twelfth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the thirteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the fourteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the fifteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. In the sixteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the seventeenth Co site, Co is bonded to four O atoms to form distorted corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eighteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. In the nineteenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one CoO4 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiMg30O31 by Materials Project

KLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of K–O bond distances ranging from 2.32–2.41 Å. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 1.90–2.28 Å. There are sixteen 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 KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.96–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.93–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.95–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- 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 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- 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, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.11–2.27 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- 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 0–10°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 1.98–2.14 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- 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 2.15–2.18 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.27 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to six Mg2+ 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 0–6°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one K1+ and five Mg2+ 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 0–9°. In the fifth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ 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 1–12°. In the ninth O2- site, O2- is bonded to six Mg2+ 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 1–3°. In the tenth O2- site, O2- is bonded to one K1+, one Li1+, and four Mg2+ atoms to form distorted OKLiMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the twelfth O2- site, O2- is bonded to six Mg2+ 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 4–19°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the sixteenth O2- site, O2- is bonded to six Mg2+ 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 1–5°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaMg30O31 by Materials Project

KNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of K–O bond distances ranging from 2.30–2.39 Å. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Na–O bond distances ranging from 2.04–2.29 Å. There are sixteen 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 KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.95–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.91–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 1.93–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- 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 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mg–O bond distances ranging from 1.98–2.15 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 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 eleventh Mg2+ site, Mg2+ is bonded to six O2- 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, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.25 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- 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 2.12–2.21 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.13 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- 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 0–12°. There are two shorter (2.15 Å) and four longer (2.18 Å) Mg–O bond lengths. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six Mg2+ 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 0–7°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one K1+ and five Mg2+ 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 0–9°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ 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 1–13°. In the ninth O2- site, O2- is bonded to six Mg2+ 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 1–3°. In the tenth O2- site, O2- is bonded to one K1+, one Na1+, and four Mg2+ atoms to form OKNaMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to six Mg2+ 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 4–17°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the sixteenth O2- site, O2- is bonded to six Mg2+ 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 1–6°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiMg30O31 by Materials Project

NaLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Na–O bond distances ranging from 2.17–2.24 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. There are sixteen 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 LiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- 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 octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mg–O bond distances ranging from 1.93–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- 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 1–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mg–O bond distances ranging from 1.93–2.12 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- 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, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 1.95–2.10 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- 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 Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to six Mg2+ 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 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ 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 0–8°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth O2- site, O2- is bonded to six Mg2+ 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 O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ 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 2–15°. In the ninth O2- site, O2- is bonded to six Mg2+ 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 2–5°. In the tenth O2- site, O2- is bonded to one Na1+, one Li1+, and four Mg2+ atoms to form ONaLiMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O2- site, O2- is bonded to six Mg2+ 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 1–13°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixteenth O2- site, O2- is bonded to six Mg2+ 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 2–4°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°.

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 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 HfO5 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 2.33–2.37 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four MgO6 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 1.95–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 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 2.11–2.18 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 1.94–2.21 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, a cornercorner with one HfO5 square pyramid, corners with four 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 2.11–2.17 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 a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the sixth 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, 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 2.12–2.16 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, edges with eight MgO6 octahedra, an edgeedge with one HfO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.25 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 0–3°. 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, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.26 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, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 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, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 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 1–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 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, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 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 1–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 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, edges with ten MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Hf–O bond distances ranging from 2.00–2.31 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 corner and edge-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 six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. 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 five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OKMg5 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 0–5°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 1–5°. 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 1–4°. In the tenth O site, O is bonded to one K, four Mg, and one Hf atom to form OKHfMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh 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 0–8°. 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 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 0–6°. In the fifteenth 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 eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. 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 0–6°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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 HfO5 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 2.18–2.21 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MgO6 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 2.09–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 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 2.09–2.14 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 2.08–2.15 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, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and two longer (2.15 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 2.13–2.15 Å. In the sixth 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, 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 LiO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one HfO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 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, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one LiO6 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 2.06–2.17 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, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the 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, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 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, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 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, edges with ten MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Hf–O bond distances ranging from 2.07–2.25 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 edge and corner-sharing OLiMg5 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 OLiMg5 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 six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. 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 five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. 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 0–4°. 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 0–4°. In the tenth O site, O is bonded to one Li, four Mg, and one Hf atom to form OLiHfMg4 octahedra that share corners with six OMg6 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 six Mg atoms to form a mixture of edge and corner-sharing 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 0–6°. In the thirteenth 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 0–1°. 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 0–3°. In the fifteenth 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 eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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 0–3°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg30O31 by Materials Project

RbNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Rb–O bond distances ranging from 2.36–2.49 Å. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.01–2.32 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 1.92–2.25 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 1.94–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.88–2.28 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 Mg–O bond distances ranging from 2.09–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.14–2.39 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.14 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 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 2.11–2.25 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.15–2.27 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.15–2.24 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the fifth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the ninth O2- site, O2- is bonded to six Mg2+ 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 1–4°. In the tenth O2- site, O2- is bonded to one Rb1+, one Na1+, and four Mg2+ atoms to form distorted ORbNaMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiMg30O31 by Materials Project

NaLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Na–O bond distances ranging from 2.23–2.28 Å. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.95–2.22 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.95–2.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- 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 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one NaO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mg–O bond distances ranging from 1.96–2.12 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 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 2°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- 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, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.28 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 1.98–2.12 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- 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 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- 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. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to six Mg2+ 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 0–5°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ 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 0–7°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ 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 1–12°. In the ninth O2- site, O2- is bonded to six Mg2+ 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 1–4°. In the tenth O2- site, O2- is bonded to one Na1+, one Li1+, and four Mg2+ atoms to form ONaLiMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to six Mg2+ 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 3–16°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fifteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗