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DOE OSTI2020

Materials Data on TmMg5 by Materials Project

Mg5Tm is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent TmTm2Mg10 cuboctahedra, edges with ten MgTm4Mg8 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.27 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent TmTm2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.34 Å. All Mg–Tm bond lengths are 3.27 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent TmTm2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.28 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with fifteen MgTm4Mg8 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–Tm bond lengths are 3.33 Å. Tm is bonded to ten Mg and two equivalent Tm atoms to form TmTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Tm–Tm bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5In by Materials Project

Mg5In crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent InMg10In2 cuboctahedra, edges with ten MgMg10In2 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.22 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent In atoms to form distorted MgMg8In4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent InMg10In2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.24 Å. All Mg–In bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent InMg10In2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–In bond lengths are 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with three equivalent InMg10In2 cuboctahedra, edges with fifteen MgMg8In4 cuboctahedra, faces with two equivalent InMg10In2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–In bond lengths are 3.21 Å. In is bonded to ten Mg and two equivalent In atoms to form distorted InMg10In2 cuboctahedra that share corners with six equivalent InMg10In2 cuboctahedra, corners with twelve MgMg10In2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent InMg10In2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both In–In bond lengths are 3.22 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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.94 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 2.82–2.93 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 2.64–2.84 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.02 Å. In the fifth 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 2.83–2.89 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.02 Å. In the seventh 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 2.77–3.01 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.90 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.79 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six Mg atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.80 Å. In the sixth 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 YMg5 by Materials Project

Mg5Y is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent YY2Mg10 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.26 Å) and ten longer (3.27 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.31 Å. All Mg–Y bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.26 Å) and four longer (3.29 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.33 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Y bond lengths are 3.29 Å. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Y–Y bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. There are two shorter (2.78 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.87–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.91–3.01 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.87–2.93 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.02 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.64–2.81 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.78 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.81 Å. In the fourth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.79 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. The Si–Si bond length is 2.64 Å. In the sixth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Si–Si bond length is 2.60 Å. In the seventh Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. In the eighth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sb by Materials Project

Mg5Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent SbMg10 cuboctahedra, edges with ten MgMg8Sb4 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. All Mg–Sb bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with twenty-two MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with six equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to eight Mg and two equivalent Sb atoms to form distorted MgMg8Sb2 cuboctahedra that share corners with six equivalent SbMg10 cuboctahedra, corners with sixteen MgMg10Sb2 cuboctahedra, edges with three equivalent SbMg10 cuboctahedra, edges with nine MgMg8Sb4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Sb bond lengths are 3.17 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eight equivalent SbMg10 cuboctahedra, corners with fourteen MgMg8Sb2 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with thirteen MgMg8Sb2 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Sb bond lengths are 3.20 Å. Sb is bonded to ten Mg atoms to form distorted SbMg10 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg8Sb4 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.

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 five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.95 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two Si atoms. There are one shorter (2.68 Å) and one longer (2.77 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.83 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 2.66–3.20 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.09 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 2.78–2.95 Å. In the seventh 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 2.72–2.86 Å. In the eighth 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 2.66–3.06 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 2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.55 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.65 Å) and one longer (2.88 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth 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 ErMg5 by Materials Project

Mg5Er is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent ErEr2Mg10 cuboctahedra, edges with ten MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.27 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Er atoms to form MgEr4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent ErEr2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. All Mg–Er bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent ErEr2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–Er bond lengths are 3.34 Å. Er is bonded to ten Mg and two equivalent Er atoms to form ErEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Er–Er bond lengths are 3.22 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 to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–2.75 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 2.62–2.82 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 2.81–2.96 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.06 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.09 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form a mixture of distorted corner and edge-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–3.12 Å. In the seventh 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 2.67–3.09 Å. In the eighth 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 2.76–3.05 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six 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 Mg4Si3 by Materials Project

Mg4Si3 is alpha Pu-derived structured and 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 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–2.78 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 2.65–3.24 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.05 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 2.65–3.14 Å. In the fifth 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 2.59–3.13 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.16 Å. In the seventh 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 2.83–3.07 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.80 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.39 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.19 Å. In the second 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 2.71–3.13 Å. In the third Mg site, Mg is bonded in a distorted square pyramidal geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.03 Å. In the fourth 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 2.65–2.90 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.86 Å. In the sixth 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 2.71–3.14 Å. In the seventh 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 2.73–2.99 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.02 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.52 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 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.48 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.70 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

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 to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.71–2.84 Å. In the second Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.63–2.72 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 2.69–2.87 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 2.72–3.03 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.01 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 2.74–3.06 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.08 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.94 Å. There are six 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 (2.39 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

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 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.07 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 2.66–3.04 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 2.73–3.19 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 2.73–3.09 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.00 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 2.70–2.92 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. In the eighth Mg site, Mg is bonded in a distorted square pyramidal geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.99 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. Both Si–Si bond lengths are 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth 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 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 five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.92 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. In the third Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.20 Å. In the fourth 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 2.69–2.90 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.92 Å. In the sixth 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 2.78–3.04 Å. In the seventh Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–2.81 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. There are six 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 (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg14AlO16 by Materials Project

SrMg14AlO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to six O atoms to form SrO6 octahedra that share corners with two equivalent SrO6 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 (2.22 Å) and four longer (2.37 Å) Sr–O bond lengths. There are five 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 SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.37 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 AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.15–2.23 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 SrO6 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 2.09–2.24 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 SrO6 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 2.09–2.24 Å. In the fifth 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 SrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. Al is bonded to six O atoms to form AlO6 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 (1.96 Å) and two longer (2.22 Å) Al–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.23 Å) and one longer (2.37 Å) O–Mg bond lengths. In the second O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.22 Å. In the third O site, O is bonded to one Sr and five Mg atoms to form OSrMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.21 Å) and two longer (2.22 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Sr and four Mg atoms to form OSr2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth 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 0–10°. In the ninth O site, O is bonded to one Sr and five Mg atoms to form a mixture of edge and corner-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 1.96 Å. In the tenth O site, O is bonded to one Sr and five Mg atoms to form a mixture of edge and corner-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (1.96 Å) and two longer (2.21 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMg6 by Materials Project

CsRbMg6 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Cs–Rb bond lengths are 3.77 Å. There are a spread of Cs–Mg bond distances ranging from 3.96–4.27 Å. Rb is bonded in a 8-coordinate geometry to two equivalent Cs and seven Mg atoms. There are a spread of Rb–Mg bond distances ranging from 3.91–4.27 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Cs, one Rb, and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 7-coordinate geometry to one Cs and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. Both Mg–Mg bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. There are one shorter (3.03 Å) and one longer (3.11 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the second 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 2.71–3.21 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.92 Å. There are a spread of Mg–Si bond distances ranging from 2.94–3.11 Å. In the fourth 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 2.76–3.14 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 2.70–2.95 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 2.70–3.01 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.59 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 (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.51 Å. In the fourth 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 2.44–2.63 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.

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 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.88 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 2.69–2.86 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 2.72–3.14 Å. In the fourth 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 2.78–3.04 Å. In the fifth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.78 Å. In the sixth 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 2.74–2.84 Å. In the seventh 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 2.69–2.82 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. 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 2.41 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗