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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↗
DOE OSTI2020

Materials Data on RbLiMg30O31 by Materials Project

RbLiMg30O31 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 LiO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Rb–O bond distances ranging from 2.37–2.48 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with three MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Li–O bond distances ranging from 1.86–2.32 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 LiO5 trigonal bipyramids, 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 2.04–2.25 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 0–4°. There are a spread of Mg–O bond distances ranging from 1.93–2.23 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, corners with two equivalent MgO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent MgO5 trigonal bipyramids, 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 1.96–2.14 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 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.89–2.25 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 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 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 2.09–2.16 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 MgO5 square pyramid, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 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, edges with two MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. 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 trigonal bipyramids that share corners with four MgO6 octahedra, corners with three MgO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Mg–O bond distances ranging from 2.00–2.16 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 trigonal bipyramids, 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 2.12–2.19 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 trigonal bipyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.10–2.33 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 2.14–2.21 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, corners with two MgO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent MgO5 trigonal bipyramids, 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 1.99–2.15 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 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 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 MgO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.27 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 0–13°. There are a spread of Mg–O bond distances ranging from 2.15–2.22 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 Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. 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 0–5°. 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 0–7°. 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 OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to one Rb1+, one Li1+, and four Mg2+ atoms to form distorted ORbLiMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 7–25°. 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 1–7°. 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 4–21°. 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 Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ORbMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. 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 2–12°. 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 0–6°.

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 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 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 Li6Cr5O12 by Materials Project

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

36 MATERIALS SCIENCE↗
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 Ca17(Y7S19)2 by Materials Project

Ca17(Y7S19)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seventeen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three CaS6 octahedra, edges with two equivalent YS6 octahedra, and edges with seven CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.79–2.88 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–S bond distances ranging from 2.75–2.87 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ca–S bond distances ranging from 2.82–2.88 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with four CaS6 octahedra, and edges with eight YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–S bond distances ranging from 2.82–2.86 Å. In the fifth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six YS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ca–S bond distances ranging from 2.84–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one CaS6 octahedra, corners with five YS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–S bond distances ranging from 2.83–2.85 Å. In the seventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six CaS6 octahedra, edges with two equivalent YS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–S bond distances ranging from 2.74–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with three equivalent YS6 octahedra, and edges with nine CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–S bond distances ranging from 2.76–2.87 Å. In the ninth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.93 Å. In the tenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, and edges with twelve CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.97 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.74–2.93 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.73–2.93 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ca–S bond distances ranging from 2.76–2.93 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.74–2.93 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–S bond distances ranging from 2.74–2.91 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CaS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–S bond distances ranging from 2.77–2.92 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, and edges with ten CaS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–S bond distances ranging from 2.79–2.95 Å. There are fourteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one CaS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with four YS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.73 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.73 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are five shorter (2.72 Å) and one longer (2.73 Å) Y–S bond lengths. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form edge-sharing YS6 octahedra. There are a spread of Y–S bond distances ranging from 2.72–2.74 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form distorted YS6 octahedra that share corners with three YS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Y–S bond distances ranging from 2.43–3.15 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Y–S bond distances ranging from 2.61–3.12 Å. In the eighth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with three equivalent CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Y–S bond distances ranging from 2.58–2.92 Å. In the ninth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two YS6 octahedra, corners with four CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Y–S bond distances ranging from 2.76–2.82 Å. In the tenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with five CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Y–S bond distances ranging from 2.79–2.84 Å. In the eleventh Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three CaS6 octahedra, corners with three YS6 octahedra, edges with five CaS6 octahedra, and edges with seven YS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.82 Å) and four longer (2.83 Å) Y–S bond lengths. In the twelfth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with five CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–S bond distances ranging from 2.80–2.82 Å. In the thirteenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six CaS6 octahedra, edges with four YS6 octahedra, and edges with eight CaS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–S bond distances ranging from 2.77–2.81 Å. In the fourteenth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six CaS6 octahedra, edges with six CaS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.81 Å) and three longer (2.82 Å) Y–S bond lengths. There are thirty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Y3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Y3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fourteenth S2- site, S2- is bonded to one Ca2+ and four Y3+ atoms to form SCaY4 square pyramids that share corners with three SCa3Y3 octahedra, edges with five SCa3Y3 octahedra, and edges with two equivalent SCaY4 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the fifteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Y3+ atoms. In the sixteenth S2- site, S2- is bonded to three Ca2+ and three Y3+ atoms to form SCa3Y3 octahedra that share corners with five SCa3Y3 octahedra, edges with ten SCa3Y3 octahedra, and edges with two equivalent SCaY4 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the seventeenth S2- site, S2- is bonded to two equivalent Ca2+ and four Y3+ atoms to form SCa2Y4 octahedra that share corners with three SCa3Y3 octahedra, corners with two equivalent SCaY4 square pyramids, edges with seven SCa3Y3 octahedra, and edges with three equivalent SCaY4 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighteenth S2- site, S2- is bonded to two equivalent Ca2+ and four Y3+ atoms to form a mixture of edge and corner-sharing SCa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the nineteenth S2- site, S2- is bonded to three Ca2+ and three Y3+ atoms to form SCa3Y3 octahedra that share corners with five SCa2Y4 octahedra, a cornercorner with one SCaY4 square pyramid, and edges with twelve SCa3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8CoNi9O20 by Materials Project

Li8CoNi9O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 1.98–2.33 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, 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 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 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, 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 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the tenth 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 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the fourteenth 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, 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 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fifteenth 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, 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 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five 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 2–7°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four 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 6–7°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. There are eighteen inequivalent Ni+3.11+ sites. In the first Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the second Ni+3.11+ site, Ni+3.11+ 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 LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. In the third Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ni–O bond distances ranging from 1.98–2.16 Å. In the fourth Ni+3.11+ site, Ni+3.11+ 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 4–10°. There are a spread of Ni–O bond distances ranging from 1.93–2.11 Å. In the fifth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.10 Å. In the sixth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. In the seventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ni–O bond distances ranging from 1.92–2.16 Å. In the eighth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.15 Å. In the ninth Ni+3.11+ site, Ni+3.11+ 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 LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Ni–O bond distances ranging from 1.99–2.14 Å. In the tenth Ni+3.11+ site, Ni+3.11+ 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 LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. In the eleventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the twelfth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ni–O bond distances ranging from 1.88–1.91 Å. In the thirteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.94–2.11 Å. In the fourteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. In the fifteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.88–1.93 Å. In the sixteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.11 Å. In the seven

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 CsLiMg30O31 by Materials Project

CsLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cs–O bond distances ranging from 2.43–2.57 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with three MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–25°. There are a spread of Li–O bond distances ranging from 1.81–2.36 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 trigonal bipyramids, 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 2.03–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 1.89–2.27 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, corners with two equivalent MgO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent MgO5 trigonal bipyramids, 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 1.97–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 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 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.84–2.26 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 2.10–2.23 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 octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 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 CsO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one MgO5 square pyramid, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 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, edges with two MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO6 octahedra, corners with three MgO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Mg–O bond distances ranging from 2.00–2.19 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 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. 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 distorted MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 2.10–2.51 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 2–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.24 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, corners with two MgO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 2.00–2.18 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 CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.11–2.28 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 MgO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.29 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 CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mg–O bond distances ranging from 2.14–2.30 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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 0–4°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four OCsMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the fifth O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with ten 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 edge and corner-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 edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. 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 ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. 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 eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Cs1+, one Li1+, and four Mg2+ atoms. 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 four OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. 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 0–3°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OCsMg5 octahedra and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fifteenth O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. 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 1–12°. 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 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.13–2.59 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 two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.04–2.28 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 LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.60 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.59 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.10–2.58 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.05–2.25 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 two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Mn–O bond distances ranging from 2.11–2.17 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.29 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are two shorter (2.11 Å) and four longer (2.18 Å) Mn–O bond lengths. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi3Mn2 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyram

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 in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.50 Å) Rb–O bond lengths. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four MgO6 octahedra, 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 Na–O bond distances ranging from 2.11–2.31 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 NaO6 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 2.03–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, 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 Mg–O bond distances ranging from 1.98–2.26 Å. In the third 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 0–2°. There are a spread of Mg–O bond distances ranging from 1.96–2.27 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, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 1.94–2.13 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.03–2.23 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, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 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 2.11–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, 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 4–12°. There are a spread of Mg–O bond distances ranging from 1.90–2.15 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 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, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mg–O bond distances ranging from 2.05–2.30 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 NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mg–O bond distances ranging from 1.91–2.14 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 NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 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, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.27 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 0–6°. In the second 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 0–6°. 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 Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four ONaMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with eight ORbMg5 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–85°. 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 OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 1–18°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eleven ONaMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to one Rb1+, one Na1+, and four Mg2+ atoms to form ORbNaMg4 octahedra that share corners with six OMg6 octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. 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, edges with ten ONaMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–16°. 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 1–4°. 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 twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. 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 ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiMg30O31 by Materials Project

RbLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four Mg2+ and five O2- atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Rb–Mg bond lengths. There are four shorter (2.47 Å) and one longer (2.88 Å) Rb–O bond lengths. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 1.97–2.35 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.98–2.25 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 MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.99–2.24 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, corners with four MgRbO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. 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 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 2.07–2.17 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 MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.03–2.22 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, and edges with two MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 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 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to one Rb1+ and five O2- atoms to form distorted MgRbO5 square pyramids that share corners with four MgO6 octahedra, corners with four ORbLiMg4 octahedra, a cornercorner with one ORbMg5 square pyramid, corners with three MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with seven MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–134°. There are a spread of Mg–O bond distances ranging from 1.89–2.14 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 MgRbO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 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 MgRbO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mg–O bond distances ranging from 2.04–2.30 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 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 MgRbO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to one Rb1+ and five O2- atoms to form distorted MgRbO5 square pyramids that share corners with four MgO6 octahedra, corners with four ORbLiMg4 octahedra, a cornercorner with one ORbMg5 square pyramid, corners with three MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–133°. There are a spread of Mg–O bond distances ranging from 1.91–2.12 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 2.12–2.20 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 MgRbO5 square pyramids, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 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 corner and edge-sharing OLiMg5 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 OLiMg5 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 corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four OLiMg5 octahedra, corners with two equivalent ORbMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 square pyramids that share corners with four OLiMg5 octahedra, corners with four MgRbO5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. 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 0–4°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent ORbMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 1–18°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eleven OLiMg5 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to one Rb1+, one Li1+, and four Mg2+ atoms to form distorted ORbLiMg4 octahedra that share corners with six ORbLiMg4 octahedra, corners with four MgRbO5 square pyramids, edges with ten OLiMg5 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–37°. 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 1–4°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OLiMg5 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–15°. 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 1–4°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six OLiMg5 octahedra, corners with four MgRbO5 square pyramids, edges with ten OMg6 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 5–36°. 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 2–5°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiMg30O31 by Materials Project

CsLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Cs–O bond distances ranging from 2.44–2.62 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, 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 Li–O bond distances ranging from 2.12–2.40 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent LiO6 octahedra, corners with five MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Mg–O bond distances ranging from 1.88–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 1.90–2.32 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 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 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, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.00–2.14 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 2.09–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.85–2.25 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, a cornercorner with one MgO5 square pyramid, an edgeedge with one CsO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with two MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Mg–O bond distances ranging from 2.09–2.29 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 eight MgO6 octahedra, edges with three MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 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, corners with two MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mg–O bond distances ranging from 1.97–2.26 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, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 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 seven MgO6 octahedra, edges with three MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.30 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mg–O bond distances ranging from 2.12–2.42 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 trigonal bipyramids, 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 0–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 1.95–2.21 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, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one CsO6 octahedra, corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, edges with seven MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–97°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 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 0–8°. 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 0–8°. In the third O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. 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 0–7°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OLiMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. 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 0–8°. In the seventh O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing OCsMg5 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 ten OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. 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 eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OCsMg5 octahedra and edges with nine OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the eleventh O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. 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 3–13°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mg2+ atoms. 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 0–2°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30BO31 by Materials Project

CsMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 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 0–4°. There are a spread of Cs–O bond distances ranging from 2.47–2.54 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two equivalent CsO6 octahedra, corners with two equivalent BO5 square pyramids, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mg–O bond distances ranging from 1.83–2.52 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent BO5 square pyramids, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 1.84–2.54 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 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 1.88–2.24 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 octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 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 octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 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, a cornercorner with one BO5 square pyramid, 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 5°. There are a spread of Mg–O bond distances ranging from 1.98–2.49 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 CsO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one BO5 square pyramid, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 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 2–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one CsO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one BO5 square pyramid, 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 1–19°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 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 CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mg–O bond distances ranging from 2.10–2.46 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eleven MgO6 octahedra, and an edgeedge with one BO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the thirteenth Mg site, Mg is bonded to 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 CsO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 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 BO5 square pyramid, corners with five MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 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 CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.13–2.31 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 nine MgO6 octahedra, an edgeedge with one BO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with five MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are a spread of B–O bond distances ranging from 1.49–1.84 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with six OMg5B octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–93°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OCsMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded in a 6-coordinate geometry to five Mg and one B atom. 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 ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–5°. 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 eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5B octahedra and edges with eleven OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. In the eleventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. 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 OCsMg5 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 OMg6 octahedra that share corners with six OMg5B octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 3–13°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5B octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the fifteenth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. 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 OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with nine OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 4–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Mo5O17 by Materials Project

Li12Mo5O17 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 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 2.06–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 1.97–2.44 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.09–2.42 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 MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. There are five inequivalent Mo+4.40+ sites. In the first Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 1.97–2.17 Å. In the second Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with two MoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mo–O bond distances ranging from 1.84–2.15 Å. In the third Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mo–O bond distances ranging from 1.94–2.16 Å. In the fourth Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with two MoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mo–O bond distances ranging from 1.85–2.19 Å. In the fifth Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mo–O bond distances ranging from 1.94–2.18 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the third O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form OLi3Mo3 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi3Mo3 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the seventh O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. In the ninth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi3Mo3 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi5Mo octahedra and edges with twelve OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two equivalent Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRbMg30O31 by Materials Project

RbKMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.57 Å) Rb–O bond lengths. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four MgO6 octahedra, 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 2.28–2.40 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 1.97–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, 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 Mg–O bond distances ranging from 2.00–2.29 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 0–2°. There are a spread of Mg–O bond distances ranging from 1.90–2.30 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, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 1.93–2.14 Å. In the fifth 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 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, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 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 0–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.20 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, 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 11–12°. There are a spread of Mg–O bond distances ranging from 1.92–2.17 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 2–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.23 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, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 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 2–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 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 2.10–2.26 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mg–O bond distances ranging from 1.90–2.17 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 2.14–2.20 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, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.30 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 corner and edge-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 corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with four OKMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with eight ORbMg5 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 7–88°. 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 OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 1–17°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eleven OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to one Rb1+, one K1+, and four Mg2+ atoms to form OKRbMg4 octahedra that share corners with six OMg6 octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. 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 1–4°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–21°. 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 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 ORbMg5 octahedra and edges with twelve OKMg5 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 distorted ORbMg5 octahedra that share corners with six ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 7–46°. 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 2–7°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 3–13°.

36 MATERIALS SCIENCE↗