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Materials Data on LiMg30BO31 by Materials Project

LiMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four O atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Li–O bond lengths. There are sixteen inequivalent Mg sites. In the first 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 0–1°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the second Mg site, Mg is bonded to six O 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 0–1°. There are a spread of Mg–O bond distances ranging from 1.99–2.19 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 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.95–2.14 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 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 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 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 Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–35°. There are a spread of Mg–O bond distances ranging from 2.05–2.29 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, edges with two MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with four MgO6 octahedra, corners with three MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 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 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 2.08–2.17 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 trigonal bipyramids, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.03–2.35 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 2.10–2.18 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 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 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 two MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.11 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with 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 2–13°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. B is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both B–O bond lengths are 1.46 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 0–1°. 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 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with four OLiMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OLiMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. 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 0–2°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OLiMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. 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 OLiMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O site, O is bonded in a 5-coordinate geometry to four Mg and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OLiMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. 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 four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OLiMg5 octahedra, corners with two OMg5 square pyramids, and edges with eight 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 0–1°. In the seventeenth 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 an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30BO31 by Materials Project

NaMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four MgO6 octahedra, 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 Na–O bond distances ranging from 2.20–2.34 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are two shorter (1.98 Å) and one longer (2.10 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.11 Å) and one longer (2.17 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 octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.18 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 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 1.97–2.22 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, edges with seven MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Mg–O bond distances ranging from 2.05–2.33 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 2.12–2.17 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 four MgO5 square pyramids, an edgeedge with one NaO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 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 nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine 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 2.12–2.19 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 3–6°. There are a spread of Mg–O bond distances ranging from 2.05–2.28 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 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 four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Mg–O bond distances ranging from 1.98–2.32 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 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, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Na and five Mg atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four ONaMg5 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 0–5°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four ONaMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OMg6 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. 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 ONaMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. 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 ten ONaMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth 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 eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with four OMg6 octahedra, edges with ten ONaMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O site, O is bonded in a 1-coordinate geometry to four Mg and one B atom. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg30BO31 by Materials Project

KMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 octahedra that share corners with four MgO6 octahedra, 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 K–O bond distances ranging from 2.32–2.42 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are two shorter (1.92 Å) and one longer (2.13 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.95–2.25 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.23 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 four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 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 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 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 2°. There are a spread of Mg–O bond distances ranging from 1.97–2.23 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, edges with seven MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of Mg–O bond distances ranging from 2.03–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, 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 2.13–2.18 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 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 nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 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 3–6°. There are a spread of Mg–O bond distances ranging from 2.05–2.29 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of Mg–O bond distances ranging from 1.99–2.36 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OKMg5 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 0–6°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OKMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OMg6 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. 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 OKMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. 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 ten OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–7°. In the tenth O site, O is bonded to one K and five Mg atoms to form distorted OKMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–93°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with four OMg6 octahedra, edges with ten OKMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg30O31 by Materials Project

RbNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded 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 RbMg30BO31 by Materials Project

RbMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 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 0–1°. There are a spread of Rb–O bond distances ranging from 2.38–2.47 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are two shorter (1.88 Å) and one longer (2.15 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.91–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.91–2.25 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 four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 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 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 1.98–2.23 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 RbO6 octahedra, edges with seven MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of Mg–O bond distances ranging from 2.02–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 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 four MgO5 square pyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 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 nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 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 RbO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 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 RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of Mg–O bond distances ranging from 1.99–2.39 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 RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.14–2.21 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, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Rb and five Mg atoms to form a mixture of corner and edge-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four ORbMg5 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 0–7°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four ORbMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OMg6 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. 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 ORbMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. 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 ten ORbMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–93°. 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 ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the thirteenth 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 eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with four OMg6 octahedra, edges with ten ORbMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the fifteenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. 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 ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°.

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↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.00–2.06 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.05 Å. In the sixth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with three ZnO4 tetrahedra, corners with four InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.64 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the ninth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.92–2.47 Å. In the tenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.01–2.04 Å. In the twelfth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the third In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with six ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.04–2.32 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six InO6 octahedra. There are three shorter (2.23 Å) and three longer (2.24 Å) In–O bond lengths. In the fifth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.06–2.33 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the seventh In3+ site, In3+ is bonded to four O2- atoms to form distorted InO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of In–O bond distances ranging from 2.08–2.12 Å. In the eighth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, and edges with three ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.04–2.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZnIn3 tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the second O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 trigonal pyramids that share corners with eight OZn3In tetrahedra, corners with two equivalent OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fourth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fifth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form distorted OZn3In tetrahedra that share corners with six OZn3In tetrahedra and corners with four OZn2In2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zn2+ and one In3+ atom. In the tenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with six OZn3In tetrahedra, corners with four OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with eleven OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZnIn3 tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with four OZn3In tetrahedra, an edgeedge with one OZn2In2 tetrahedra, and edges with two OZn2In2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 trigonal pyramids that share corners with eight OZn3In tetrahedra, corners with two equivalent OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the eighteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the nineteenth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and corners with two OZn2In2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with eleven OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10FeCo9O20 by Materials Project

Li10FeCo9O20 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 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 2.08–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with six 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 2.07–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 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 Li–O bond distances ranging from 2.09–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 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 2.07–2.20 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with 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 2.07–2.20 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are nine inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six 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 1.99–2.07 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.95–1.97 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 2.00–2.03 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.95–1.97 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There is five shorter (1.95 Å) and one longer (1.96 Å) Co–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six OLi3FeCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventeenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form a mixture of edge and corner-sharing OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the nineteenth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twentieth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3FeCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ni11O24 by Materials Project

Na13Ni11O24 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Na–O bond distances ranging from 2.19–2.31 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–O bond distances ranging from 2.22–2.41 Å. There are eleven inequivalent Ni+3.18+ sites. In the first Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the second Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the third Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the fourth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.92–2.21 Å. In the fifth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the sixth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.91–2.21 Å. In the seventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the eighth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the ninth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the tenth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the eleventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMg30O31 by Materials Project

CsRbMg30O31 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 and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cs–O bond distances ranging from 2.43–2.54 Å. Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.66 Å) Rb–O bond lengths. 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, 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 Mg–O bond distances ranging from 2.01–2.33 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 1.89–2.32 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, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mg–O bond distances ranging from 1.92–2.18 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, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.83–2.31 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.06–2.24 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 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 CsO6 octahedra, edges with eight MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 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 two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.34 Å. In the tenth 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 3–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.25 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, an edgeedge with one CsO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Mg–O bond distances ranging from 2.08–2.33 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 2.18–2.21 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mg–O bond distances ranging from 1.90–2.18 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, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.09–2.33 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, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.14–2.36 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 0–14°. There are a spread of Mg–O bond distances ranging from 2.14–2.29 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OCsRbMg4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–9°. 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 0–5°. 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 0–9°. In the fourth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with six OMg6 octahedra, corners with two equivalent OCsRbMg4 pentagonal pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 9–77°. In the fifth O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with four OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OCsRbMg4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth 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 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 0–7°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OCsMg5 octahedra, and an edgeedge with one OCsRbMg4 pentagonal pyramid. 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 ten OCsMg5 octahedra, an edgeedge with one OCsRbMg4 pentagonal pyramid, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to one Cs1+, one Rb1+, and four Mg2+ atoms to form distorted OCsRbMg4 pentagonal pyramids that share corners with four OMg6 octahedra, corners with two equivalent OCsRbMg4 pentagonal pyramids, a cornercorner with one OMg5 square pyramid, and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OCsRbMg4 pentagonal pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OCsRbMg4 pentagonal pyramids, edges with ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 4–13°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, edges with eight OMg6 octahedra, and edges with two equivalent OCsRbMg4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 8–51°. In the fifteenth O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 octahedra that share corners with six OCsMg5 octahedra, edges with ten OCsMg5 octahedra, and edges with two equivalent OCsRbMg4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–12°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 3–12°. 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 2–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30BO31 by Materials Project

LiMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.00 Å) and two longer (2.13 Å) Li–O bond lengths. 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 four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the second 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 0–1°. There are a spread of Mg–O bond distances ranging from 1.99–2.19 Å. In the third Mg site, Mg is bonded to five O 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 octahedra tilt angles range from 2–3°. There are three shorter (2.10 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fourth 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 3°. There are a spread of Mg–O bond distances ranging from 1.95–2.26 Å. In the fifth 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 2.10–2.16 Å. In the sixth 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–35°. There are a spread of Mg–O bond distances ranging from 2.06–2.29 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 2.10–2.16 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.02–2.28 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the thirteenth Mg site, Mg is bonded to five O 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 octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the fourteenth 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 2–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.25 Å. In the fifteenth 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the sixteenth 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 1–14°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.44 Å) and one longer (1.48 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with two equivalent OMg6 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second 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 third 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 edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. 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 0–2°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OMg5B octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. 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 OLiMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5B octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. 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 four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–92°. In the sixteenth 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 seventeenth 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 eleven OMg5B octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2Fe6(PO4)8 by Materials Project

Li7Mn2Fe6(PO4)8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–72°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Mn–O bond distances ranging from 2.09–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Mn–O bond distances ranging from 2.12–2.39 Å. There are six inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Fe–O bond distances ranging from 2.04–2.11 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 2.13–2.26 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Fe–O bond distances ranging from 2.06–2.33 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.08–2.31 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.17+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Fe+2.17+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11(NiO4)2 by Materials Project

Li11(NiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two NiO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four NiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four NiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with five LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two NiO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.02 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four NiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.19 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four NiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with five LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with three LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.12 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two NiO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.00 Å. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with ten LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with four LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.00 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with ten LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 1.93–1.99 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with fifteen LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There is two shorter (1.87 Å) and two longer (1.93 Å) Ni–O bond length. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with fifteen LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.93–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Ni+2.50+ atom to form distorted OLi6Ni pentagonal bipyramids that share corners with two OLi5Ni octahedra, a cornercorner with one OLi6Ni pentagonal bipyramid, edges with two OLi5Ni octahedra, edges with five OLi6Ni pentagonal bipyramids, and edges with two OLi5Ni pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–61°. In the second O2- site, O2- is bonded to five Li1+ and one Ni+2.50+ atom to form distorted OLi5Ni octahedra that share corners with two OLi5Ni octahedra, corners with two OLi6Ni pentagonal bipyramids, corners with two OLi5Ni pentagonal pyramids, edges with four OLi6Ni pentagonal bipyramids, and edges with two OLi5Ni pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–67°. In the third O2- site, O2- is bonded to six Li1+ and one Ni+2.50+ atom to form distorted OLi6Ni pentagonal bipyramids that share a cornercorner with one OLi6Ni pentagonal bipyramid, corners with two OLi5Ni pentagonal pyramids, edges with two OLi5Ni octahedra, edges with five OLi6Ni pentagonal bipyramids, and edges with two OLi5Ni pentagonal pyramids. In the fourth O2- site, O2- is bonded to six Li1+ and one Ni+2.50+ atom to form distorted OLi6Ni pentagonal bipyramids that share a cornercorner with one OLi6Ni pentagonal bipyramid, corners with two OLi5Ni pentagonal pyramids, edges with two OLi5Ni octahedra, edges with five OLi6Ni pentagonal bipyramids, and edges with two OLi5Ni pentagonal pyramids. In the fifth O2- site, O2- is bonded to five Li1+ and one Ni+2.50+ atom to form distorted OLi5Ni pentagonal pyramids that share corners with two OLi5Ni octahedra, corners with two OLi6Ni pentagonal bipyramids, edges with two OLi5Ni octahedra, edges with four OLi6Ni pentagonal bipyramids, and an edgeedge with one OLi5Ni pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. In the sixth O2- site, O2- is bonded to five Li1+ and one Ni+2.50+ atom to form distorted OLi5Ni pentagonal pyramids that share corners with two OLi5Ni octahedra, corners with two OLi6Ni pentagonal bipyramids, edges with two OLi5Ni octahedra, edges with four OLi6Ni pentagonal bipyramids, and an edgeedge with one OLi5Ni pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–60°. In the seventh O2- site, O2- is bonded to six Li1+ and one Ni+2.50+ atom to form distorted OLi6Ni pentagonal bipyramids that share corners with two OLi5Ni octahedra, a cornercorner with one OLi6Ni pentagonal bipyramid, edges with two OLi5Ni

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.07–2.12 Å. There are a spread of Hf–O bond distances ranging from 2.17–2.28 Å. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.11–2.17 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are one shorter (2.08 Å) and two longer (2.13 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.11–2.32 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–N bond distances ranging from 2.12–2.25 Å. There are one shorter (2.13 Å) and one longer (2.24 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Hf–O bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.08–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.16–2.22 Å. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–N bond distances ranging from 2.07–2.17 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.28 Å. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. The Hf–O bond length is 2.36 Å. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.24 Å. There are one shorter (2.21 Å) and one longer (2.26 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.21 Å. The Hf–O bond length is 2.24 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.14 Å) and one longer (2.15 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.11–2.20 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form distorted HfN6 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.14–2.26 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.09–2.22 Å. The Hf–O bond length is 2.30 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.19 Å) and one longer (2.30 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and an edgeedge with one OHf4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnSi2O7 by Materials Project

Li3MnSi2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and faces with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.27–2.37 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.66 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.63 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.90–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and faces with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.25–2.38 Å. In the sixteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.88–2.12 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.35 Å. In the second Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.37 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, edges with three LiO4 tetrahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, edges with three LiO4 tetrahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, edges with three LiO4 tetrahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.18 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with six SiO4 tetrahedra, edges with three LiO4 tetrahedra, and a faceface with one LiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO6 pentagonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnF5 by Materials Project

Li3MnF5 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 F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–F bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.62 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with six LiF6 octahedra, edges with two MnF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of Li–F bond distances ranging from 1.95–2.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.49 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. In the eleventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Li–F bond distances ranging from 1.99–2.19 Å. In the fifteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Li–F bond distances ranging from 1.90–2.27 Å. In the sixteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Li–F bond distances ranging from 1.96–2.25 Å. In the seventeenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with three LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–F bond distances ranging from 1.97–2.18 Å. In the eighteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.94–2.24 Å. In the nineteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Li–F bond distances ranging from 1.95–2.19 Å. In the twentieth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.38 Å. In the twenty-first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Li–F bond distances ranging from 1.96–2.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Li–F bond distances ranging from 1.92–2.36 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.50 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Li–F bond distances ranging from 1.98–2.34 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–F bond distances ranging from 2.06–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, and edges with four LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with two LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Mn–F bond distances ranging from 2.09–2.25 Å. In the fifth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mn–F bond distances ranging from 2.07–2.22 Å. In the sixth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Mn–F bond distances ranging from 2.07–2.25 Å. In the seventh Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the eighth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.18 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with four FLi3Mn2 trigonal bipyramids, corners with two FLi3Mn trigonal pyramids, and edges with three FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three Li1+ and two Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with three FLi4Mn trigonal bipyramids, edges with five FLi4Mn trigonal bipyramids, and an edgeedge with one FLi3Mn trigonal pyramid. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form distorted FLi4Mn trigonal bipyramids that share corners with three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30BO31 by Materials Project

NaMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.24 Å) and one longer (2.26 Å) Na–O bond lengths. 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 four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the second 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 0–1°. There are a spread of Mg–O bond distances ranging from 2.00–2.19 Å. In the third Mg site, Mg is bonded to five O 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 octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fourth 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 2°. There are a spread of Mg–O bond distances ranging from 1.97–2.22 Å. In the fifth 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 2.11–2.16 Å. In the sixth 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 2.09–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Mg–O bond distances ranging from 2.06–2.33 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 2.11–2.17 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of Mg–O bond distances ranging from 1.99–2.32 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.23 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 2.09–2.19 Å. In the thirteenth Mg site, Mg is bonded to five O 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 octahedra tilt angles range from 0–4°. 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 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 2–14°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. In the fifteenth 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the sixteenth 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 2–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.27 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second 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 third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with four OMg5B octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four ONaMg5 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the 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 two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. 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 ten ONaMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten ONaMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. 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 Na and five Mg atoms to form ONaMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–91°. In the sixteenth 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 seventeenth 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 eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30BO31 by Materials Project

LiMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.02 Å) and two longer (2.12 Å) Li–O bond lengths. 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 four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.00–2.19 Å. In the third Mg site, Mg is bonded to five O 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 octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fourth 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 2°. There are a spread of Mg–O bond distances ranging from 1.96–2.24 Å. In the fifth 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 2.10–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–35°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 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 2.11–2.16 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Mg–O bond distances ranging from 2.00–2.30 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the thirteenth Mg site, Mg is bonded to five O 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 octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the fourteenth 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 2–14°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the fifteenth 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.05–2.25 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with four OMg5B octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OLiMg5 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, 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 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 two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. 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 ten OLiMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OLiMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–92°. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth 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 eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗