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DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 1-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.21 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.99 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.14 Å. In the fourth 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 2.78–3.08 Å. In the fifth 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 2.86–3.02 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.16 Å. In the seventh 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 2.85–3.13 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 2.79–3.01 Å. There are fourteen inequivalent Si sites. In the first 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 2.44–2.57 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.61 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.67–2.80 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.46 Å) and one longer (2.56 Å) Si–Si bond lengths. In the ninth 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 2.47–2.54 Å. In the tenth 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 2.52–2.76 Å. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.77 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.10 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.81 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 2.82–3.11 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 2.81–3.18 Å. In the fifth 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 2.73–2.94 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 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 2.89–2.97 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 2.85–2.97 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.88 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.94 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.73 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. Both Si–Si bond lengths are 2.56 Å. In the fifth 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 (2.39 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and five Si atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Si–Si bond lengths. In the ninth 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 2.42–2.83 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and two longer (2.57 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CrSiO32 by Materials Project

Mg30CrSiO32 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 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 2.06–2.16 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 2.06–2.16 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°. All Mg–O bond lengths are 2.13 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 octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one SiO6 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 2.12–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 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 SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.13 Å) and two longer (2.16 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 0–4°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.23 Å) Cr–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.22 Å) Si–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Cr atom to form OMg5Cr octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 Cr atom to form OMg5Cr octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the seventh O site, O is bonded to four equivalent Mg, one Cr, and one Si atom to form OMg4CrSi octahedra that share corners with six OMg4CrSi octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4CrSi octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4CrSi octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.15 Å) and two longer (2.16 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 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 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.17 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.83–2.97 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.13 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.07 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 Å. There are eight inequivalent Si sites. In the first 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 2.53–2.65 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.86 Å. 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 2.48–2.77 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to five Mg and four Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three 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 five Mg and three Si atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 4-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.59 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the monoclinic Pm 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 twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.11 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–3.00 Å. In the third Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.89 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.18 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 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 2.96–3.08 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.93–3.20 Å. There are fourteen inequivalent Si sites. In the first 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 2.41–2.53 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.74 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to one Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.79 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are one shorter (2.44 Å) and two longer (2.60 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. Both Si–Si bond lengths are 2.36 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two Mg and five Si atoms. The Si–Si bond length is 2.63 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. All Si–Si bond lengths are 2.48 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. Both Si–Si bond lengths are 2.49 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 distorted square co-planar geometry to four Si atoms. There are two shorter (2.75 Å) and two longer (3.02 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are two shorter (2.64 Å) and two longer (2.75 Å) Mg–Si bond lengths. 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 2.86–3.16 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 2.85–3.16 Å. In the fifth 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 2.68–3.07 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 2.67–3.09 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 2.79–3.10 Å. In the eighth 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 2.79–3.09 Å. There are fourteen inequivalent Si sites. In the first 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 second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.44 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the seventh Si site, Si is bonded to two Mg and four Si atoms to form distorted corner-sharing SiMg2Si4 pentagonal pyramids. There are a spread of Si–Si bond distances ranging from 2.42–2.53 Å. In the eighth Si site, Si is bonded to two Mg and four Si atoms to form distorted corner-sharing SiMg2Si4 pentagonal pyramids. There are a spread of Si–Si bond distances ranging from 2.42–2.53 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.10 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.92 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.21 Å. In the fourth 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 2.85–3.18 Å. In the fifth 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 2.83–3.17 Å. In the sixth 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 2.63–3.00 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 2.73–2.98 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 2.80–2.97 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.48 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.74 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to three Mg and two equivalent Si atoms. In the fourth 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 2.38–2.46 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.35 Å) and one longer (2.45 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.36 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.43 Å) and one longer (2.59 Å) Si–Si bond lengths. In the ninth 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 2.49–2.53 Å. In the tenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYMg14O16 by Materials Project

BaMg14YO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba is bonded to six O atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra, 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 Ba–O bond distances ranging from 2.29–2.49 Å. There are nine 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 2.11–2.29 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BaO6 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 1.93–2.33 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 BaO6 octahedra, edges with two equivalent YO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.22–2.29 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, edges with two equivalent YO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.22–2.29 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.20–2.29 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 0–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.34 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 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 2.06–2.36 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 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 2.06–2.36 Å. In the ninth 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 BaO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.36 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent BaO6 octahedra, 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 Y–O bond distances ranging from 2.11–2.32 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 0–2°. In the second O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 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 one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.27 Å. 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 0–7°. 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 two equivalent Ba and four Mg atoms to form OBa2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OBaMg5 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 OBa2Mg4 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Ba, four Mg, and one Y atom to form OBaYMg4 octahedra that share corners with six OBaYMg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaYMg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.18 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.84 Å. In the third 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 2.74–3.07 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 2.77–3.06 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.03 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 2.64–3.00 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 2.74–3.08 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 2.80–3.12 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second 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 2.43–2.47 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are one shorter (2.35 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the seventh 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 (2.47 Å) Si–Si bond lengths. In the eighth 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 two longer (2.50 Å) Si–Si bond lengths. In the ninth 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 2.45–2.61 Å. In the tenth 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 2.42–2.68 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.09 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–2.87 Å. In the third 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 2.88–3.12 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 2.85–2.97 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. In the sixth 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 2.92–3.09 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.14 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.98–3.22 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.68 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.81 Å. In the third Si site, Si is bonded to four Mg and four Si atoms to form distorted edge-sharing SiMg4Si4 hexagonal bipyramids. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.71 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and six Si atoms. There are one shorter (2.61 Å) and two longer (2.78 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.44 Å) and two longer (2.54 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to one Mg and six Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.52 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 10-coordinate geometry to four Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 11-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.95–3.21 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.79 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 2.82–3.09 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 2.86–2.99 Å. In the fifth 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 2.84–3.25 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. In the seventh 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 2.86–3.21 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.21 Å. There are fourteen inequivalent Si sites. In the first 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 2.36–2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.73 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.68 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. The Si–Si bond length is 2.39 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) Si–Si bond lengths. In the ninth 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 2.42–2.51 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30CrO32 by Materials Project

Mg30HfCrO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 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 Mg–O bond distances ranging from 1.99–2.23 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.19 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form 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 (2.18 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.20 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 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 2–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.11 Å) Hf–O bond lengths. Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.29 Å) and four longer (2.33 Å) Cr–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Cr atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.09 Å) and two longer (2.18 Å) O–Mg bond lengths. In the fifth 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 OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O site, O is bonded to five Mg and one Cr atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O site, O is bonded to five Mg and one Cr atom to form a mixture of edge and corner-sharing OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.10 Å) and two longer (2.17 Å) O–Mg bond lengths. In the eighth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.10 Å) and two longer (2.18 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg14SiO16 by Materials Project

CaMg14SiO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 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 (2.17 Å) and four longer (2.27 Å) Ca–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 CaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 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 2.12–2.21 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 CaO6 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 2.12–2.21 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 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 2.14–2.18 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 SiO6 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 2.14–2.18 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 SiO6 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 2.14–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 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 2.14–2.18 Å. In the eighth 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 CaO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.24 Å) Si–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to one Ca and five Mg atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.15 Å. 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 OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O site, O is bonded to two equivalent Ca and four Mg atoms to form OCa2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 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 OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to four Mg and two equivalent Si atoms to form OMg4Si2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to one Ca and five Mg atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.18 Å. In the ninth O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.09 Å. In the tenth O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.09 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaHfMg30O32 by Materials Project

Mg30LaHfO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent LaO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LaO6 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 (2.02 Å) and four longer (2.21 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.19 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 LaO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 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 1–2°. There are a spread of Mg–O bond distances ranging from 2.17–2.19 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 LaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.25 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 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 2.13–2.22 Å. La is bonded to six O atoms to form LaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.33 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and four longer (2.24 Å) Hf–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one La atom to form OLaMg5 octahedra that share corners with six OLaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O site, O is bonded to five Mg and one La atom to form a mixture of edge and corner-sharing OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O site, O is bonded to five Mg and one La atom to form a mixture of edge and corner-sharing OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.24 Å) and two longer (2.25 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OLaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.09 Å) and two longer (2.19 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.18 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi 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 2.86–3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.02 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.94 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to eight Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.76–2.92 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.69 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.79 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.56 Å. 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 Mg4Si7 by Materials Project

Mg4Si7 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 9-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.24 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.87 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.14 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.19 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.00 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.14 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 2.75–3.08 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 2.86–3.00 Å. There are fourteen inequivalent Si sites. In the first 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 2.45–2.65 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.40 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 three Mg and three Si atoms. The Si–Si bond length is 2.51 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.80 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.48 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.65 Å) Si–Si bond lengths. In the eighth 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 2.46–2.55 Å. In the ninth 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 2.49–2.56 Å. In the tenth Si site, Si is bonded in a 1-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.54 Å) and one longer (2.74 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.14 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.78 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 2.81–3.24 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 2.80–3.03 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.23 Å. In the sixth 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 2.67–3.04 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.13 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.22 Å. There are fourteen inequivalent Si sites. In the first 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 2.43–2.47 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (2.41 Å) and two longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 2-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.74 Å) Si–Si bond lengths. 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 2.42–2.81 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.36 Å. In the seventh Si site, Si is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.53 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are two shorter (2.42 Å) and one longer (2.50 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and two longer (2.53 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 2-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.14 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.98 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 2.79–3.04 Å. In the fourth 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 2.83–3.13 Å. In the fifth 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 2.83–3.14 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.21 Å. In the seventh 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 2.81–3.14 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 2.80–2.95 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.91 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.62 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to three Mg and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 1-coordinate geometry to one Mg and five Si atoms. There are two shorter (2.52 Å) and one longer (2.56 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.39 Å. In the seventh 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 (2.49 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.44 Å) and one longer (2.56 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.50 Å) and two longer (2.52 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. Both Si–Si bond lengths are 2.44 Å. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.87 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms.

36 MATERIALS SCIENCE↗