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DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.76 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.04 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.76 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.77 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.85 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.88–2.96 Å. In the second Mg site, Mg is bonded to four Mg and eight Si atoms to form a mixture of distorted corner and face-sharing MgMg4Si8 cuboctahedra. There are two shorter (2.78 Å) and two longer (3.00 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–2.98 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.97 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.96 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.78 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.63–2.83 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.78 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.78 Å. In the fifth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are two shorter (2.78 Å) and one longer (2.89 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are two shorter (2.78 Å) and one longer (2.88 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. Both Si–Si bond lengths are 2.78 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. Both Si–Si bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30BO32 by Materials Project

Mg30YO32B is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one boron molecule and one Mg30YO32 framework. In the Mg30YO32 framework, 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, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.18 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 (2.15 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 2.12–2.15 Å. 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 (2.02 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, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 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 two shorter (2.13 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 2.08–2.21 Å. In the eighth 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 2–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 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 (2.21 Å) and two longer (2.23 Å) Y–O bond lengths. There are eight 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 four OYMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four equivalent OMg6 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with nine OYMg5 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with four OYMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OYMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O site, O is bonded to five Mg atoms to form distorted OMg5 square pyramids that share corners with four OYMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14AlO16 by Materials Project

Mg14YAlO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven 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 2.14–2.23 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 MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 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 two equivalent YO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. 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 octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 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 two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 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 two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.08–2.27 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 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 2.11–2.25 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 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 Y–O bond distances ranging from 2.20–2.39 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 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 Al–O bond distances ranging from 1.93–2.20 Å. There are ten 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 six OMg5Al 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 five Mg and one Y atom to form OYMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to four Mg, one Y, and one Al atom to form OYMg4Al octahedra that share corners with six OYMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.11 Å) and two longer (2.20 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14CrO16 by Materials Project

Mg14YCrO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven 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 YO6 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 2.11–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CrO6 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 2.02–2.21 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 two equivalent YO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.05–2.31 Å. 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 octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 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 two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 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 two equivalent CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.15–2.24 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.27 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CrO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.18–2.28 Å. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CrO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–O bond distances ranging from 2.15–2.37 Å. There are ten 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 octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.10 Å) and two longer (2.18 Å) O–Mg bond lengths. 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 2–7°. In the fifth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four Mg and two equivalent Cr atoms to form OMg4Cr2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Cr2 octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to four Mg, one Y, and one Cr atom to form OYMg4Cr octahedra that share corners with six OYMg4Cr octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4Cr octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMg4Cu by Materials Project

TbCuMg4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Cu bond length is 2.83 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.29 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Cu atom. Both Mg–Mg bond lengths are 3.10 Å. The Mg–Cu bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.70 Å. In the fifth Mg site, Mg is bonded to eight Tb and four equivalent Cu atoms to form distorted face-sharing MgTb8Cu4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.32 Å) Mg–Tb bond lengths. All Mg–Cu bond lengths are 2.99 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.96 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.98 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg7N5 by Materials Project

LiMg7N5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.18 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.10–2.38 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.07–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.04–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two N3- atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Li–N bond lengths. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.12–2.29 Å. There are forty-two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with three MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.08–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with seven MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with six MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.09–2.24 Å. In the seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.12–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.05–2.08 Å. In the ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.06–2.22 Å. In the tenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.09–2.23 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.00–2.17 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.14–2.19 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with six MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.25 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.05–2.27 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.07–2.09 Å. In the eighteenth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.15–2.18 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Mg–N bond distances ranging from 2.01–2.14 Å. In the twentieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with two MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.05–2.25 Å. In the twenty-first Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.06 Å) and two longer (2.12 Å) Mg–N bond lengths. In the twenty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with five MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.21 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five MgN4 tetrahedra, corners with three MgN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and edges with two MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.23 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with five MgN4 trigonal pyramids, edges with two MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.26 Å. In the twenty-fifth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with seven MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-sixth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.22 Å. In the twenty-seventh Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with six MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, edges with three MgN4 tetrahedra, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.24 Å. In the twenty-eighth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with five MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with six MgN4 trigonal pyramids, an edgeedge with one MgN4 tetrahedra, and edges with three MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.12–2.20 Å. In the twenty-ninth Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted MgN4 trigonal pyramids that share corners with two MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with four MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.11–2.23 Å. In the thirtieth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, corners with two LiN4 trigonal pyramids, corners with four MgN4 trigonal pyramids, and edges with two MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.30 Å. In the thirty-first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three MgN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, corners with three MgN4 trigonal pyramids, and edges with three MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.06–2.28 Å. In the thirty-second Mg2+ site, Mg2+ is bonded to four N3- atoms to form distorted Mg

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sc by Materials Project

Mg5Sc is Magnesium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with six equivalent ScMg10Sc2 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. Both Mg–Sc bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. Both Mg–Sc bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eleven Mg and one Sc atom to form MgMg11Sc cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg10Sc2 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.23 Å. The Mg–Sc bond length is 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.24 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with two equivalent ScMg10Sc2 cuboctahedra, edges with sixteen MgMg10Sc2 cuboctahedra, faces with five equivalent ScMg10Sc2 cuboctahedra, and faces with fifteen MgMg10Sc2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are two shorter (3.22 Å) and one longer (3.23 Å) Mg–Sc bond lengths. Sc is bonded to ten Mg and two equivalent Sc atoms to form ScMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg10Sc2 cuboctahedra. Both Sc–Sc bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg5 by Materials Project

Mg5Tm crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Tm atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.39 Å. Both Mg–Tm bond lengths are 3.26 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Tm atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.39 Å. Both Mg–Tm bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to eleven Mg and one Tm atom to form distorted MgTmMg11 cuboctahedra that share corners with twelve MgTmMg11 cuboctahedra, edges with four equivalent TmTm2Mg10 cuboctahedra, edges with five MgTm2Mg10 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with ten MgTmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.41 Å. The Mg–Tm bond length is 3.32 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form distorted MgTm2Mg10 cuboctahedra that share corners with six equivalent MgTm2Mg10 cuboctahedra, corners with six equivalent TmTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with eight MgTmMg11 cuboctahedra, faces with three equivalent TmTm2Mg10 cuboctahedra, and faces with ten MgTmMg11 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.39 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.30 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Tm atoms to form MgTm3Mg9 cuboctahedra that share corners with twelve MgTmMg11 cuboctahedra, edges with two equivalent TmTm2Mg10 cuboctahedra, edges with nine MgTmMg11 cuboctahedra, faces with five equivalent TmTm2Mg10 cuboctahedra, and faces with eight MgTmMg11 cuboctahedra. Both Mg–Mg bond lengths are 3.39 Å. There are two shorter (3.32 Å) and one longer (3.39 Å) Mg–Tm bond lengths. Tm is bonded to ten Mg and two equivalent Tm atoms to form distorted TmTm2Mg10 cuboctahedra that share corners with six equivalent MgTm2Mg10 cuboctahedra, corners with six equivalent TmTm2Mg10 cuboctahedra, edges with nine MgTmMg11 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with twelve MgTmMg11 cuboctahedra. Both Tm–Tm bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg5 by Materials Project

Mg5La is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.31 Å. Both Mg–La bond lengths are 3.39 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent La atoms to form MgLa3Mg9 cuboctahedra that share corners with six equivalent MgLa3Mg9 cuboctahedra, edges with two equivalent LaLa2Mg10 cuboctahedra, faces with two equivalent MgLa3Mg9 cuboctahedra, and faces with five equivalent LaLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.37 Å. All Mg–La bond lengths are 3.49 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.53 Å. Both Mg–La bond lengths are 3.45 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one La atom. There are two shorter (3.23 Å) and two longer (3.24 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.36 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.23 Å. Both Mg–La bond lengths are 3.39 Å. La is bonded to ten Mg and two equivalent La atoms to form LaLa2Mg10 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, edges with two equivalent MgLa3Mg9 cuboctahedra, faces with two equivalent LaLa2Mg10 cuboctahedra, and faces with five equivalent MgLa3Mg9 cuboctahedra. Both La–La bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.23 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.11 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.97 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.00 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.89 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.13 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.78 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Zn by Materials Project

Mg5Zn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with twelve MgMg9Zn3 cuboctahedra, and faces with seventeen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.17 Å. Both Mg–Zn bond lengths are 3.01 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing MgMg9Zn3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.16 Å. There are two shorter (3.07 Å) and one longer (3.16 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. Both Mg–Zn bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Zn atom to form a mixture of distorted face, edge, and corner-sharing MgMg11Zn cuboctahedra. There are two shorter (3.11 Å) and two longer (3.16 Å) Mg–Mg bond lengths. The Mg–Zn bond length is 3.02 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. Both Mg–Zn bond lengths are 3.09 Å. Zn is bonded in a 12-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg5P3CO16 by Materials Project

CaMg5CP3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.74 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 pentagonal pyramid, corners with six PO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two MgO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.32 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share a cornercorner with one MgO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the fifth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with four PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–57°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and corners with three equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and an edgeedge with one MgO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Mg and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one C atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one C atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with two equivalent BiMg10 cuboctahedra, corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg7Bi3 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. Both Mg–Bi bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to seven Mg and three equivalent Bi atoms to form distorted MgMg7Bi3 cuboctahedra that share corners with twenty-two MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, a faceface with one BiMg10 cuboctahedra, and faces with fifteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. There are one shorter (3.18 Å) and two longer (3.26 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with fourteen MgMg7Bi3 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with thirteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.34 Å. Both Mg–Bi bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg10 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Bi bond length is 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.34 Å. Both Mg–Bi bond lengths are 3.30 Å. Bi is bonded to ten Mg atoms to form distorted BiMg10 cuboctahedra that share corners with four equivalent BiMg10 cuboctahedra, corners with eighteen MgMg10Bi2 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10 cuboctahedra, and faces with fourteen MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ga by Materials Project

Mg5Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and two equivalent Ga atoms to form distorted MgMg6Ga2 cuboctahedra that share corners with fourteen MgMg6Ga2 cuboctahedra, edges with eight MgMg10Ga2 cuboctahedra, and faces with eight MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. Both Mg–Ga bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with twelve MgMg6Ga2 cuboctahedra, edges with ten MgMg10Ga2 cuboctahedra, and faces with twelve MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.13 Å. There are two shorter (3.15 Å) and one longer (3.25 Å) Mg–Ga bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. Both Mg–Ga bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ga atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Ga bond length is 3.01 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ga bond lengths are 3.14 Å. Ga is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Bi by Materials Project

Mg14CeBi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with sixteen MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. Both Mg–Ce bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent BiMg12 cuboctahedra, edges with sixteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.35 Å. Both Mg–Bi bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg, one Ce, and one Bi atom to form distorted MgCeMg10Bi cuboctahedra that share corners with eighteen MgCeMg10Bi cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent BiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.29 Å. The Mg–Ce bond length is 3.30 Å. The Mg–Bi bond length is 3.30 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Ce, and one Bi atom to form distorted MgCeMg10Bi cuboctahedra that share corners with eighteen MgCeMg10Bi cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent BiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are four shorter (3.28 Å) and two longer (3.30 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.30 Å. The Mg–Bi bond length is 3.30 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCeMg10Bi cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent BiMg12 cuboctahedra, and faces with fourteen MgCe2Mg10 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Bi2 cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with two equivalent BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sn by Materials Project

Mg5Sn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. Both Mg–Sn bond lengths are 3.12 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.38 Å. There are two shorter (3.23 Å) and one longer (3.25 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.21 Å. Both Mg–Sn bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Sn atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Sn bond length is 3.04 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.38 Å. Both Mg–Sn bond lengths are 3.22 Å. Sn is bonded in a 12-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ga by Materials Project

Mg5Ga crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg10Ga2 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg9Ga3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. Both Mg–Ga bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgMg9Ga3 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. All Mg–Ga bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg9Ga3 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are two shorter (3.08 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg9Ga3 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.15 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg9Ga3 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. Both Mg–Ga bond lengths are 3.15 Å. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgMg9Ga3 cuboctahedra, edges with six equivalent GaMg12 cuboctahedra, edges with twelve MgMg10Ga2 cuboctahedra, and faces with twenty MgMg10Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗