Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Mg”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsMg14BO15 by Materials Project

CsMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.64–3.02 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. There are two shorter (1.98 Å) and two longer (2.18 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 MgO6 octahedra, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.00–2.11 Å. In the third Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, corners with three equivalent MgO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO4 trigonal pyramid, edges with four MgO6 octahedra, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 2.00–2.25 Å. In the sixth Mg site, Mg is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.95 Å) and two longer (2.00 Å) Mg–O bond length. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.05 Å) and two longer (2.09 Å) Mg–O bond lengths. In the eighth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mg–O bond distances ranging from 2.14–2.33 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids, a cornercorner with one MgO4 tetrahedra, edges with five MgO6 octahedra, and edges with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the tenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.16 Å. B is bonded in a 1-coordinate geometry to five O atoms. There are a spread of B–O bond distances ranging from 1.48–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with two equivalent OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg4B trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O site, O is bonded to four Mg and one B atom to form distorted OMg4B trigonal bipyramids that share corners with two equivalent OCsMg5 octahedra, corners with two equivalent OMg4B trigonal bipyramids, edges with four OMg4B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, edges with four OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–25°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, edges with six OCsMg5 octahedra, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form OCs2Mg3 trigonal bipyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the seventh O site, O is bonded in a 3-coordinate geometry to three Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with eight OCsMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the ninth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with four OMg6 octahedra, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded in a 4-coordinate geometry to one Cs and four Mg atoms. In the eleventh O site, O is bonded to five Mg and one B atom to form OMg5B octahedra that share corners with four equivalent OMg5B octahedra, edges with seven OCsMg5 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg4B trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Sn by Materials Project

Mg14CeSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Sn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with fourteen MgCeMg10Sn cuboctahedra, faces with two equivalent SnCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.28 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SnCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Sn cuboctahedra, faces with two equivalent CeMg10Sn2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Sn atoms to form distorted MgCe2Mg8Sn2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with two equivalent SnCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Sn2 cuboctahedra, faces with two equivalent CeMg10Sn2 cuboctahedra, faces with two equivalent SnCe2Mg10 cuboctahedra, and faces with fourteen MgCe2Mg8Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.29 Å. There are one shorter (3.26 Å) and one longer (3.29 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.32 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Sn2 cuboctahedra, corners with four equivalent SnCe2Mg10 cuboctahedra, corners with ten MgCe2Mg8Sn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.25 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Sn atom to form distorted MgCeMg10Sn cuboctahedra that share corners with fourteen MgCeMg10Sn cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with two equivalent SnCe2Mg10 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one CeMg10Sn2 cuboctahedra, a faceface with one SnCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. The Mg–Ce bond length is 3.27 Å. The Mg–Sn bond length is 3.25 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Sn atom. Both Mg–Mg bond lengths are 3.24 Å. The Mg–Sn bond length is 3.23 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with fourteen MgCeMg10Sn cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CeMg10Sn2 cuboctahedra, faces with three equivalent SnCe2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. The Mg–Ce bond length is 3.27 Å. Ce is bonded to ten Mg and two equivalent Sn atoms to form CeMg10Sn2 cuboctahedra that share corners with six equivalent CeMg10Sn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SnCe2Mg10 cuboctahedra, edges with sixteen MgCeMg10Sn cuboctahedra, faces with two equivalent SnCe2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Ce–Sn bond lengths are 3.24 Å. Sn is bonded to ten Mg and two equivalent Ce atoms to form SnCe2Mg10 cuboctahedra that share corners with six equivalent SnCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with twelve MgCeMg10Sn cuboctahedra, faces with two equivalent CeMg10Sn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30SiSnO32 by Materials Project

Mg30SnSiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.18 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SnO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 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 0–1°. There are two shorter (2.15 Å) and four longer (2.16 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with eleven MgO6 octahedra. 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 eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.32 Å) and two longer (2.33 Å) Sn–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.25 Å) Si–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Sn atom to form OMg5Sn octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O site, O is bonded to five Mg and one Sn atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.10 Å. In the seventh O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.10–2.17 Å. In the eighth 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 ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Sn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.17 Å. In the eleventh O site, O is bonded to five Mg and one Sn atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 1.99–2.20 Å. In the twelfth O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlCrO32 by Materials Project

Mg30CrAlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.98–2.29 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.25 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 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 1–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 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 AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.29 Å) Cr–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.98 Å) and two longer (2.01 Å) Al–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Cr atom to form a mixture of corner and edge-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 1.98 Å. In the seventh O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of O–Mg bond distances ranging from 1.98–2.14 Å. In the eighth 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 0–6°. In the ninth 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 0–6°. There are two shorter (2.13 Å) and two longer (2.15 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.14 Å. In the twelfth O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg14BO15 by Materials Project

KMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.26–2.77 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.05–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 1.97–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Mg–O bond distances ranging from 1.98–2.33 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with seven MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the fifth Mg site, Mg is bonded in a square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.05–2.37 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with eight 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 2.08–2.26 Å. In the eighth 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 0–6°. There are a spread of Mg–O bond distances ranging from 2.05–2.25 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mg–O bond distances ranging from 1.95–2.42 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent 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 4–10°. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.46 Å) and one longer (1.49 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with four OKMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OKMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with five OK2Mg4 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with nine OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to two equivalent K and four Mg atoms to form OK2Mg4 octahedra that share corners with four OMg6 octahedra and edges with six OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O site, O is bonded in a square co-planar geometry to four Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with ten OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth 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 edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, 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 equivalent OMg6 octahedra, edges with ten OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CdSiO32 by Materials Project

Mg30CdSiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. 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 0–1°. There are four shorter (2.15 Å) and two longer (2.16 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.26 Å) and two longer (2.27 Å) Cd–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.21 Å) and two longer (2.23 Å) Si–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to five Mg and one Cd atom to form a mixture of edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.04 Å. In the seventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Mg bond distances ranging from 2.04–2.17 Å. In the eighth 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 ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.17 Å. In the eleventh O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.08–2.16 Å. In the twelfth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHfMg30O31 by Materials Project

NaMg30HfO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na is bonded to five O atoms to form NaO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.28 Å) and one longer (2.30 Å) Na–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.06 Å) and four longer (2.19 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. In the sixth 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 2–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.11–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third 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 octahedral tilt angles are 4°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 1–7°. In the seventh 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 2–7°. In the eighth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30SiO32 by Materials Project

CsMg30SiO32 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.48 Å) and two longer (2.59 Å) Cs–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.37 Å. In the second Mg site, Mg is bonded to six O 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 octahedral tilt angles are 0°. There are two shorter (1.88 Å) and four longer (2.24 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.20 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Mg–O bond distances ranging from 2.10–2.31 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 2–5°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 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 SiO6 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 2.14–2.20 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CsO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.70 Å) and four longer (1.99 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.15 Å) and one longer (2.37 Å) O–Mg bond lengths. In the second O site, O is bonded to one Cs and five Mg atoms to form distorted OCsMg5 octahedra that share corners with six OMg5Si octahedra and edges with ten OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.15 Å. In the fourth 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 0–7°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.15 Å) and two longer (2.17 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with eleven OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh O site, O is bonded in a 6-coordinate geometry to one Cs, four equivalent Mg, and one Si atom. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Mg bond length is 2.16 Å. In the twelfth 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 0–6°. There are a spread of O–Mg bond distances ranging from 2.15–2.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg14BO15 by Materials Project

RbMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.38–2.82 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with two equivalent MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with six MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with four MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.00–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, corners with three MgO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and edges with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Mg–O bond distances ranging from 1.99–2.53 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with three MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 1.94–2.27 Å. In the sixth Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with four MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–70°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the eighth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with four MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.12–2.28 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, corners with four MgO5 trigonal bipyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the tenth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with five MgO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 77°. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. B is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both B–O bond lengths are 1.45 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with two equivalent ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg5 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the third O site, O is bonded to five Mg atoms to form OMg5 trigonal bipyramids that share corners with two equivalent ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to five Mg atoms to form distorted OMg5 trigonal bipyramids that share corners with four OMg6 octahedra, corners with five OMg5 trigonal bipyramids, edges with two equivalent ORbMg5 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–76°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the seventh O site, O is bonded in a distorted square co-planar geometry to four Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with three OMg5 trigonal bipyramids, edges with eight ORbMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, and edges with six OMg6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the tenth O site, O is bonded in a 1-coordinate geometry to one Rb, three 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 equivalent OMg6 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with five ORbMg5 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30TiO32 by Materials Project

Mg30YTiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.05 Å) and four longer (2.17 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 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 0–4°. There are two shorter (2.14 Å) and four longer (2.16 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.23 Å) Y–O bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.25 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to five Mg and one Ti atom to form a mixture of edge and corner-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.20 Å) and two longer (2.22 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.05 Å. In the eighth O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.05–2.15 Å. In the ninth 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 tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.15 Å. In the twelfth O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.09 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14C by Materials Project

Mg14CeC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.35 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.42 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Ce, and one C atom. Both Mg–Mg bond lengths are 3.33 Å. There are one shorter (3.23 Å) and one longer (3.43 Å) Mg–Ce bond lengths. The Mg–C bond length is 2.39 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.15 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and one Ce atom. There are one shorter (3.22 Å) and one longer (3.43 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.33 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. Both Mg–Mg bond lengths are 3.24 Å. The Mg–Ce bond length is 3.16 Å. In the seventh Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Ce, and one C atom. Both Mg–Ce bond lengths are 3.49 Å. The Mg–C bond length is 2.44 Å. Ce is bonded in a 2-coordinate geometry to fourteen Mg and two equivalent C atoms. Both Ce–C bond lengths are 3.08 Å. C is bonded in a 6-coordinate geometry to four Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30BO31 by Materials Project

NaMg30BO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na is bonded to five O atoms to form NaO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.27 Å) and one longer (2.29 Å) Na–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two equivalent BO5 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 1.98–2.44 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.06 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third 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 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one BO5 square pyramid, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.97–2.39 Å. In the fifth 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 NaO5 square pyramid, an edgeedge with one BO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–17°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with 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 2.12–2.15 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one BO5 square pyramid, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eleven MgO6 octahedra, and an edgeedge with one BO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with nine MgO6 octahedra and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. There is one shorter (1.47 Å) and four longer (1.85 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–91°. In the third 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 octahedral tilt angles are 3°. In the fourth 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 0–7°. 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 equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, and edges with twelve OMg5B octahedra. The corner-sharing octahedral tilt angles are 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 an edgeedge with one OMg5 square pyramid. 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 and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six OMg5B octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the ninth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHfMg30O31 by Materials Project

KMg30HfO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K is bonded to five O atoms to form KO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.38 Å) and one longer (2.43 Å) K–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent KO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.24 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.02 Å) and four longer (2.22 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.15 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one KO5 square pyramid, 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 2.13–2.22 Å. In the sixth 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 2.15–2.18 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are two shorter (2.13 Å) and three longer (2.19 Å) Mg–O bond lengths. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one KO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.12 Å) Hf–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third 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 octahedral tilt angles are 5°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 2–5°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth 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 0–7°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30CuO32 by Materials Project

Mg30HfCuO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 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 CuO6 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 2.14–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.11 Å) Hf–O bond lengths. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.27 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Cu atom to form OMg5Cu octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth 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 0–4°. Both O–Mg bond lengths are 2.18 Å. In the fifth O site, O is bonded to five Mg and one Cu atom to form a mixture of corner and edge-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.02–2.14 Å. 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 0–4°. There are two shorter (2.09 Å) and two longer (2.18 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O site, O is bonded to four equivalent Mg, one Hf, and one Cu atom to form OHfMg4Cu octahedra that share corners with six OHfMg4Cu octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg4Cu octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg4Cu octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth 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 0–4°. The O–Mg bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14GaNi by Materials Project

Mg14NiGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent GaMg10Ni2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent NiMg10Ga2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg10Ga2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent GaMg10Ni2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ni, and two equivalent Ga atoms to form distorted MgMg8Ga2Ni2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NiMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Ni2 cuboctahedra, edges with six MgMg8Ga2Ni2 cuboctahedra, faces with two equivalent NiMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Ni2 cuboctahedra, and faces with six MgMg8Ga2Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.14 Å. There are one shorter (3.05 Å) and one longer (3.17 Å) Mg–Ni bond lengths. There are one shorter (3.02 Å) and one longer (3.20 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NiMg10Ga2 cuboctahedra, corners with four equivalent GaMg10Ni2 cuboctahedra, corners with ten MgMg8Ga2Ni2 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with ten MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.24 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ni, and one Ga atom. There are one shorter (3.07 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.89 Å. The Mg–Ga bond length is 2.93 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ni atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Ni bond length is 2.93 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ga atom to form distorted MgMg11Ga cuboctahedra that share corners with six equivalent MgMg11Ga cuboctahedra, edges with two equivalent GaMg10Ni2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one GaMg10Ni2 cuboctahedra, faces with three equivalent NiMg10Ga2 cuboctahedra, and faces with ten MgMg12 cuboctahedra. The Mg–Ga bond length is 3.01 Å. Ni is bonded to ten Mg and two equivalent Ga atoms to form distorted NiMg10Ga2 cuboctahedra that share corners with six equivalent NiMg10Ga2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent GaMg10Ni2 cuboctahedra, edges with four equivalent MgMg8Ga2Ni2 cuboctahedra, faces with two equivalent GaMg10Ni2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Ni–Ga bond lengths are 3.13 Å. Ga is bonded to ten Mg and two equivalent Ni atoms to form distorted GaMg10Ni2 cuboctahedra that share corners with six equivalent GaMg10Ni2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent NiMg10Ga2 cuboctahedra, edges with eight MgMg8Ga2Ni2 cuboctahedra, faces with two equivalent NiMg10Ga2 cuboctahedra, and faces with eight MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30MnO32 by Materials Project

Mg30YMnO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent MnO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.17 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four 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 YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.17 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 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 2.15–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.23 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.21 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Mn atom to form OMg5Mn octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 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 OMg5Mn 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 five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to five Mg and one Mn atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O site, O is bonded to five Mg and one Mn atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.11 Å) and two longer (2.17 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.09 Å. In the eighth O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.09 Å) and four longer (2.21 Å) O–Mg bond lengths. In the ninth 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 tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.21 Å. In the twelfth O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlCO32 by Materials Project

Mg30AlCO32 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 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 octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the sixth Mg site, Mg is bonded to six O atoms to form 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 2.11–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mg–O bond lengths. In the eighth 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 2.10–2.15 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.81 Å) and four longer (2.05 Å) Al–O bond length. C is bonded in a distorted square co-planar geometry to four equivalent O atoms. All C–O bond lengths are 2.16 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with four OMg5Al octahedra, corners with two equivalent OMg5C square pyramids, edges with ten OMg5Al octahedra, and edges with two equivalent OMg4Al square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to five Mg and one C atom to form distorted OMg5C square pyramids that share corners with four OMg5Al octahedra, corners with four OMg4Al square pyramids, edges with eight OMg6 octahedra, and edges with two equivalent OMg5C square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.16 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5C square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5C square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth 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°. There are two shorter (2.12 Å) and two longer (2.16 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5C square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5C square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with nine OMg5Al octahedra, and edges with three OMg5C square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to four equivalent Mg and one Al atom to form OMg4Al square pyramids that share corners with four equivalent OMg6 octahedra, corners with five OMg4Al square pyramids, and edges with eight OMg5Al octahedra. The corner-sharing octahedral tilt angles are 11°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg4Al square pyramids, edges with ten OMg5Al octahedra, and edges with two equivalent OMg5C square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth 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 eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.10 Å. In the twelfth 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°. There are a spread of O–Mg bond distances ranging from 2.10–2.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14BC by Materials Project

Mg14BC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.30 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.26 Å. In the third Mg site, Mg is bonded in an L-shaped geometry to two equivalent Mg, one B, and one C atom. Both Mg–Mg bond lengths are 2.87 Å. The Mg–B bond length is 2.36 Å. The Mg–C bond length is 2.25 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.35 Å. In the fifth Mg site, Mg is bonded in an L-shaped geometry to two equivalent Mg, one B, and one C atom. There are one shorter (3.16 Å) and one longer (3.40 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.48 Å. The Mg–C bond length is 2.39 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one B atom. Both Mg–Mg bond lengths are 3.31 Å. The Mg–B bond length is 2.75 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one C atom. The Mg–C bond length is 2.85 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. C is bonded in a 6-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗