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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 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 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 2.73–2.90 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 2.81–3.13 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.23 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.16 Å. In the sixth 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 2.71–3.03 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 2.79–2.98 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 2.74–3.02 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 2.46–2.53 Å. In the second 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 2.39–2.52 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.54 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.59 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 (2.40 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 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.52 Å. In the eighth 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 2.39–2.54 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 2.52–2.56 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.59 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 7-coordinate geometry to three Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 3-coordinate geometry to five 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 12-coordinate geometry to two equivalent Mg and twelve Si atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.90–2.99 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to eight Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.87 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.82–3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.88–3.13 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.82–3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.11 Å. In the fifth 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 2.89–3.00 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to fourteen Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.07 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.00 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.01 Å. There are fourteen 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 2.55–2.73 Å. In the second 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 2.50–2.63 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.91 Å. In the fifth Si site, Si is bonded to ten Mg and two Si atoms to form a mixture of distorted face and corner-sharing SiMg10Si2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.83 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to five Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.97 Å. In the seventh 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 2.52–2.82 Å. In the eighth 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 2.56–2.73 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.55 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. 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 distorted linear geometry to two equivalent Mg and five 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 ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.00 Å. In the second Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.92 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 2.85–3.05 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 2.79–3.12 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 2.90–3.04 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.98 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 2.82–2.94 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 2.80–2.93 Å. There are fourteen 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 2.46–2.59 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.46 Å) and two longer (2.53 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 one shorter (2.49 Å) and two longer (2.76 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. Both Si–Si bond lengths are 2.77 Å. 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 2.38 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 2.39 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are two shorter (2.44 Å) and one longer (2.46 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 (2.50 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 one shorter (2.48 Å) and two longer (2.54 Å) Si–Si bond lengths. In the tenth 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 two longer (2.52 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and five 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 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.00 Å. In the second Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–2.94 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 2.67–2.92 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 2.79–3.08 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 2.88–3.05 Å. In the sixth 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 2.88–2.94 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 2.79–3.13 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 2.82–2.99 Å. There are fourteen 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 2.48–2.57 Å. In the second 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 2.47–2.55 Å. In the third 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 (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.45 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 (2.42 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 2.46 Å. In the seventh 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 2.45–2.49 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.47 Å) and two longer (2.51 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 2.45–2.59 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.52 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four 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 distorted q6 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 MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.83–2.96 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 2.71–3.17 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 2.80–2.95 Å. In the fourth 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 2.84–3.18 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.08 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.91 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 2.71–3.02 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 2.72–2.92 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.08 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.07 Å. In the eleventh 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 2.75–3.18 Å. In the twelfth 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 2.79–3.04 Å. There are twelve 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 2.52–2.66 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.33 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.51 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.50 Å. 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 2.41 Å. 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 2.63 Å. In the seventh 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 eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.68 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the twelfth 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 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 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 12-coordinate geometry to one Mg and thirteen Si atoms. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.10 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 2.66–3.24 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.21 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 2.87–3.21 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.24 Å. In the sixth 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 seventh Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.16 Å. In the eighth Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 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 2.44–2.67 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.78 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 2.52–2.75 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.60 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 (2.41 Å) and one longer (2.54 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 12-coordinate geometry to seven Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.86 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.43 Å. In the eighth 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 2.54–2.57 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the tenth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are one shorter (2.51 Å) and two longer (2.68 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four 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 10-coordinate geometry to six Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 2-coordinate geometry to seven Mg and three 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 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 10-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.85 Å. In the third Mg site, Mg is bonded to seven Si atoms to form distorted face-sharing MgSi7 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and eight Si atoms. Both Mg–Mg bond lengths are 3.28 Å. There are a spread of Mg–Si bond distances ranging from 2.84–3.21 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.13 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 2.79–2.99 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 2.82–2.95 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 2.48–2.82 Å. In the second 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 2.40–2.93 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are two shorter (2.48 Å) and one longer (2.81 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 (2.38 Å) and one longer (2.42 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 2.46 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 (2.47 Å) and two longer (2.75 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 (2.43 Å) and one longer (2.67 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. All Si–Si bond lengths are 2.52 Å. In the tenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and six Si atoms. Both Si–Si bond lengths are 2.61 Å. 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 2.53 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 10-coordinate geometry to six Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 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 is Magnesium tetraboride-like 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 11-coordinate geometry to one Mg and fourteen Si atoms. The Mg–Mg bond length is 3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.88–3.24 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 2.60–2.76 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 2.87–2.96 Å. In the fourth 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 2.83–3.10 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.11 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.19 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 2.79–3.08 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.18 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 2.40–2.74 Å. In the second 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 2.46–2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.43 Å) and one longer (2.80 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.86 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to six 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 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.37 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 (2.34 Å) and two longer (2.43 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.52 Å. In the ninth Si site, Si is bonded in a 2-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five 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 2.38 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 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth 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 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↗
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 12-coordinate geometry to one Mg and eleven Si atoms. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 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 2.69–2.74 Å. In the third 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 2.69–3.06 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.35 Å) and one longer (3.41 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.22 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.26 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 2.65–3.04 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 2.82–3.02 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.19 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 2.42–2.52 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.51 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.37 Å. In the fourth Si site, Si is bonded to four Si atoms to form distorted edge-sharing SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.35 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. Both Si–Si bond lengths are 2.38 Å. 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 2.41 Å. In the seventh Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.36 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eighth 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 2.43–2.51 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.55 Å. In the tenth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with two equivalent SiMg3Si3 octahedra and an edgeedge with one SiSi4 tetrahedra. The corner-sharing octahedral tilt angles are 87°. 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 2.39 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 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 2-coordinate geometry to four 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 11-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.03 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 2.89–2.96 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.13 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.95 Å. In the fifth 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 2.83–3.07 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 2.69–3.09 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 2.76–2.95 Å. In the eighth 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 2.69–2.98 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 2.47–2.57 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.78 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.42 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.71 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a distorted q6 geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.57 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.75 Å. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to six Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to six Mg and two equivalent Si atoms. In the thirteenth Si site, Si is bonded in a distorted q6 geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent 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 2.81–3.12 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and four Si atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.68–2.86 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 2.77–3.08 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Mg and eight Si atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.09 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 2.73–2.85 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 2.78–3.18 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 2.84–2.97 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 2.41–2.44 Å. In the second 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 2.43–2.50 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.65 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.37 Å. 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 2.38 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 2.41 Å. In the seventh 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 2.40–2.53 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.53 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 (2.46 Å) and two longer (2.56 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 6-coordinate geometry to one 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 2.78 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 2-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗