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DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.89 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.17 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.28 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.01 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.23 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.11 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.09 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.74 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.49 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.64 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.62 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.77 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.58 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the tenth Si site, Si is bonded in a 2-coordinate geometry to six Mg and five Si atoms. There are one shorter (2.56 Å) and one longer (2.87 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.57 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.69 Å) and one longer (2.86 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Si–Si bond length is 2.41 Å. In the sixteenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.19 Å. In the second 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 2.73–2.90 Å. In the third Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 trigonal bipyramids that share a cornercorner with one SiMg4Si2 octahedra, corners with two equivalent MgSi5 tetrahedra, and an edgeedge with one MgSi5 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Mg–Si bond distances ranging from 2.70–2.95 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.23 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share a cornercorner with one SiMg4Si2 octahedra, corners with two equivalent MgSi5 trigonal bipyramids, and an edgeedge with one MgSi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 81°. There are a spread of Mg–Si bond distances ranging from 2.61–3.28 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.07 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.10 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.03 Å. In the tenth 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 2.72–2.96 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.49 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.47 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.68 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.61 Å. In the fifth Si site, Si is bonded to four Mg and two Si atoms to form distorted SiMg4Si2 octahedra that share a cornercorner with one SiMg5Si2 pentagonal bipyramid, a cornercorner with one MgSi5 tetrahedra, and a cornercorner with one MgSi5 trigonal bipyramid. The Si–Si bond length is 2.39 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.45 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.47 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to five Mg and two Si atoms to form distorted corner-sharing SiMg5Si2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.35 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30VO32 by Materials Project

Mg30YVO32 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 YO6 octahedra, corners with four 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 (2.17 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 VO6 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 2.11–2.16 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 (2.14 Å) and two longer (2.16 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 (2.15 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 YO6 octahedra, an edgeedge with one VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 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 0–3°. 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 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 2.10–2.21 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 VO6 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 2.14–2.17 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent VO6 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 (2.20 Å) and four longer (2.24 Å) Y–O bond lengths. V is bonded to six O atoms to form VO6 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 (2.12 Å) and four longer (2.20 Å) V–O bond lengths. There are fifteen 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 OMg5V octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one V atom to form OMg5V octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.17 Å. 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 0–1°. Both O–Mg bond lengths are 2.15 Å. 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 0–1°. There are one shorter (2.07 Å) and four longer (2.21 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 OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and two longer (2.17 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.14 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eighth 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 1–5°. In the ninth O site, O is bonded to four equivalent Mg, one Y, and one V atom to form OYMg4V octahedra that share corners with six OYMg4V octahedra and edges with twelve OYMg5 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 OYMg4V octahedra and edges with twelve OYMg5 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 OMg6 octahedra that share corners with six OYMg4V octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and two longer (2.16 Å) O–Mg bond lengths. 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 octahedral tilt angles are 0°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.17 Å. In the fourteenth 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°. The O–Mg bond length is 2.16 Å. In the fifteenth 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°. There are two shorter (2.10 Å) and three longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.12 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.20 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.11 Å. In the sixth 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 2.68–2.99 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.08 Å. In the eighth Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.97 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.46 Å. In the third 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 2.41–2.51 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.67 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are three shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.89 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. Both Si–Si bond lengths are 2.45 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.14 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 2.77–2.98 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.24 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.19 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.87 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.12 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.20 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.05 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.53 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.48 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.90 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.84 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.71 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.53 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.54 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.44 Å) and one longer (2.53 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.70 Å. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.26 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.17 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.99 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.14 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.21 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.14 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.09 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.43 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.45 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth 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 2.36–2.41 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.51 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.45 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.47 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to five Mg and two Si atoms to form distorted corner-sharing SiMg5Si2 pentagonal bipyramids. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.36 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighteenth Si site, Si is bonded to five Mg and two Si atoms to form distorted corner-sharing SiMg5Si2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg4 by Materials Project

SrMg4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.61–3.79 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.69–3.87 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.28–3.47 Å. In the second Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form a mixture of corner and face-sharing MgSr4Mg8 cuboctahedra. There are four shorter (3.04 Å) and two longer (3.32 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form a mixture of distorted corner and face-sharing MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.27 Å. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. There are three shorter (3.04 Å) and three longer (3.30 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to four Sr and eight Mg atoms to form a mixture of corner and face-sharing MgSr4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.27 Å. In the sixth Mg site, Mg is bonded to three equivalent Sr and nine Mg atoms to form a mixture of distorted corner and face-sharing MgSr3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.32 Å. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to three Sr and eight Mg atoms. There are two shorter (3.43 Å) and one longer (3.46 Å) Mg–Mg bond lengths. In the eighth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. All Mg–Mg bond lengths are 3.33 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to three Sr and nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 2.67–2.98 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.26 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.10 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.20 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.26 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.19 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.19 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.12 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.11 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four Si atoms. There are a spread of Si–Si bond distances ranging from 2.32–2.39 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.40 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.44 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.46 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are two shorter (2.42 Å) and one longer (2.55 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.55 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.34 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom.

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 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 2.10–2.22 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 2.02–2.18 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 two shorter (2.12 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 a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form 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 1–15°. There are four shorter (2.13 Å) and two longer (2.15 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 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 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 0–5°. There are four shorter (2.13 Å) and two longer (2.14 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 six MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. Cr is bonded to six O atoms to form CrO6 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 (2.25 Å) and two longer (2.41 Å) Cr–O bond lengths. Al is bonded to six O atoms to form AlO6 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 is two shorter (1.86 Å) and four longer (2.04 Å) Al–O bond length. There are fifteen 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 0–3°. There are two shorter (2.15 Å) and one longer (2.22 Å) O–Mg bond lengths. In the second 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 OMg5Cr 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 OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 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 Cr atom to form OMg5Cr octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.13 Å. In the sixth 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 0–3°. There are two shorter (2.13 Å) and two longer (2.15 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 OMg6 octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eighth 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 0–1°. In the ninth O site, O is bonded to four equivalent Mg, one Cr, and one Al atom to form distorted OMg4AlCr octahedra that share corners with six OMg4AlCr octahedra and edges with twelve OMg5Al 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 OMg4AlCr octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlCr octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–9°. All O–Mg bond lengths are 2.13 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°. In the thirteenth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth 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°. The O–Mg bond length is 2.12 Å. In the fifteenth 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°. There are a spread of O–Mg bond distances ranging from 2.12–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlFeO32 by Materials Project

Mg30FeAlO32 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 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 2.10–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 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 2.04–2.17 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 two shorter (2.12 Å) and four 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 corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.15 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 FeO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Mg–O bond lengths are 2.13 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 FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. Fe is bonded to six O atoms to form FeO6 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 (2.21 Å) and two longer (2.40 Å) Fe–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent FeO6 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 (1.87 Å) and four longer (2.03 Å) Al–O bond length. There are fifteen 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 0–3°. There are two shorter (2.16 Å) and one longer (2.22 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Fe 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 OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.14 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 0–3°. In the fifth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.11 Å) and two longer (2.12 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 OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 OMg6 octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All O–Mg bond lengths are 2.13 Å. In the eighth 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 0–2°. In the ninth O site, O is bonded to four equivalent Mg, one Fe, and one Al atom to form distorted OMg4AlFe octahedra that share corners with six OMg4AlFe octahedra and edges with twelve OMg5Al 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 OMg6 octahedra that share corners with six OMg4AlFe octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlFe octahedra and edges with twelve OMg5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. 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 0–2°. In the thirteenth 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 fourteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.11 Å. In the fifteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 2.11–2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the third Mg site, Mg is bonded in a distorted trigonal planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.25 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.22 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.07 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.66–2.80 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and five Si atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the seventh 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 2.79–3.02 Å. In the eighth 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 2.73–3.19 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.58 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Mg41 by Materials Project

Pr5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Pr atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.55 Å. There are a spread of Mg–Pr bond distances ranging from 3.50–3.98 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. In the third Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of face and corner-sharing MgPr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.26 Å. Both Mg–Pr bond lengths are 3.73 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.52 Å. There are one shorter (3.66 Å) and one longer (3.70 Å) Mg–Pr bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Pr atom. There are a spread of Mg–Mg bond distances ranging from 2.88–3.30 Å. The Mg–Pr bond length is 3.64 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are one shorter (3.49 Å) and one longer (3.73 Å) Mg–Pr bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of distorted face and corner-sharing MgPr2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.40 Å) and one longer (3.48 Å) Mg–Pr bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Pr atoms. The Mg–Mg bond length is 3.08 Å. There are one shorter (3.74 Å) and one longer (3.78 Å) Mg–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30SiO32 by Materials Project

NaMg30SiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 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 (2.23 Å) and two longer (2.45 Å) Na–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 2.08–2.36 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with 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 2.04–2.19 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 two shorter (2.12 Å) and four 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 edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.15 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 NaO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 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 0–4°. 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 SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 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 NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Mg–O bond lengths are 2.14 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent NaO6 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 (1.81 Å) and four longer (1.92 Å) Si–O bond length. There are fifteen 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 0–7°. There are two shorter (2.18 Å) and one longer (2.36 Å) O–Mg bond lengths. In the second O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve ONaMg5 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 OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.14 Å. 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 0–3°. In the fifth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.10 Å) and two longer (2.14 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 OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. 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 OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eighth 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 0–3°. In the ninth O site, O is bonded to one Na, four equivalent Mg, and one Si atom to form distorted ONaMg4Si octahedra that share corners with six ONaMg4Si octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six ONaMg4Si octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. 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 0–3°. 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 0–3°. All O–Mg bond lengths are 2.14 Å. In the thirteenth 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 0–7°. In the fourteenth 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°. The O–Mg bond length is 2.11 Å. In the fifteenth 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°. There are a spread of O–Mg bond distances ranging from 2.11–2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Mg41 by Materials Project

Mg41Nd5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.54 Å. There are a spread of Mg–Nd bond distances ranging from 3.49–3.97 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nd atoms to form a mixture of face and corner-sharing MgNd2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.25 Å. Both Mg–Nd bond lengths are 3.72 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.51 Å. There are one shorter (3.65 Å) and one longer (3.69 Å) Mg–Nd bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Nd atom. There are a spread of Mg–Mg bond distances ranging from 2.88–3.29 Å. The Mg–Nd bond length is 3.63 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Nd atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.22 Å. There are one shorter (3.48 Å) and one longer (3.72 Å) Mg–Nd bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Nd atoms to form a mixture of distorted face and corner-sharing MgNd2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.39 Å) and one longer (3.47 Å) Mg–Nd bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Nd atoms. The Mg–Mg bond length is 3.07 Å. There are one shorter (3.73 Å) and one longer (3.77 Å) Mg–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30TiAlO32 by Materials Project

Mg30TiAlO32 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 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 2.09–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent TiO6 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 2.05–2.17 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 two shorter (2.12 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 a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.14 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 TiO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 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°. All Mg–O bond lengths are 2.13 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 0–6°. There are four shorter (2.13 Å) and two longer (2.14 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 six MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. Ti is bonded to six O atoms to form TiO6 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 (2.21 Å) and two longer (2.35 Å) Ti–O bond lengths. Al is bonded to six O atoms to form AlO6 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 is two shorter (1.91 Å) and four longer (2.02 Å) Al–O bond length. There are fifteen 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°. There are two shorter (2.15 Å) and one longer (2.24 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third 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°. Both O–Mg bond lengths are 2.13 Å. 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 0–2°. In the fifth O site, O is bonded to five Mg and one Ti atom to form OMg5Ti octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and two longer (2.14 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 OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.13 Å. 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 OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.13 Å. In the eighth 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 0–1°. In the ninth O site, O is bonded to four equivalent Mg, one Ti, and one Al atom to form OMg4TiAl octahedra that share corners with six OMg4TiAl octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4TiAl octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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°. 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°. All O–Mg bond lengths are 2.13 Å. In the thirteenth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth 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°. The O–Mg bond length is 2.12 Å. In the fifteenth 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°. There are one shorter (2.12 Å) and four longer (2.13 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CuSi by Materials Project

Mg6CuSi 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 eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, faces with six equivalent SiMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.04 Å. Both Mg–Cu bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.13 Å. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are one shorter (3.00 Å) and one longer (3.06 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, faces with six equivalent CuMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. Both Mg–Si bond lengths are 3.01 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. Cu is bonded to ten Mg atoms to form distorted CuMg10 cuboctahedra that share corners with six equivalent CuMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with four equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra. Si is bonded to ten Mg atoms to form distorted SiMg10 cuboctahedra that share corners with six equivalent SiMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with four equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlZnO32 by Materials Project

Mg30ZnAlO32 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 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 2.10–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 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 2.07–2.18 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 two shorter (2.13 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 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 (2.15 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 ZnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 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 0–6°. There are two shorter (2.13 Å) and four longer (2.14 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 six MgO6 octahedra, an edgeedge with one ZnO6 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 2.13–2.15 Å. Zn is bonded to six O atoms to form ZnO6 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 (2.20 Å) and two longer (2.37 Å) Zn–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO6 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 (1.91 Å) and four longer (2.03 Å) Al–O bond length. There are fifteen 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 0–3°. There are two shorter (2.15 Å) and one longer (2.24 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Zn atom to form OMg5Zn octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third 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 0–3°. 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 0–2°. In the fifth O site, O is bonded to five Mg and one Zn atom to form OMg5Zn octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and two longer (2.14 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 OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.15 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 OMg6 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.13 Å. In the eighth 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 0–1°. In the ninth O site, O is bonded to four equivalent Mg, one Zn, and one Al atom to form distorted OMg4AlZn octahedra that share corners with six OMg4AlZn octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlZn octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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 0–2°. All O–Mg bond lengths are 2.13 Å. In the thirteenth 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 fourteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.12 Å. In the fifteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 2.12–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.15 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.13 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.66–2.80 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.20 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.10 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.26 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.75 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.51 Å) and one longer (2.66 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.57 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.56 Å) and one longer (2.62 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the tenth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.

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