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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 2.72–3.11 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.04 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.92 Å. There are a spread of Mg–Si bond distances ranging from 2.62–3.09 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 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 2.77–3.06 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.06 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.63–3.10 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to four Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.08 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 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 2.44 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 Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.18 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg and eight Si atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.95–3.12 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.18 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.53 Å) and one longer (2.59 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are two shorter (2.59 Å) and one longer (2.82 Å) Si–Si bond lengths. In the third 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 2.54–2.75 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.66 Å) and one longer (2.67 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. There are one shorter (2.76 Å) and one longer (2.79 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. In the eighth 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 Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.94 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.93 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the fourth Mg2+ site, Mg2+ is bonded to seven Si+1.33- atoms to form a mixture of distorted edge and corner-sharing MgSi7 pentagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.99 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.98 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.16 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.29–2.43 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.44 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.39 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.53 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.54 Å. In the ninth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the tenth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- 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 2.69–2.98 Å. In the second Mg site, Mg is bonded to one Mg and four Si atoms to form distorted MgMgSi4 tetrahedra that share corners with two equivalent MgMgSi5 square pyramids and corners with two equivalent MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.61–2.73 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.10 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.21 Å. In the fourth Mg site, Mg is bonded to one Mg and five Si atoms to form distorted MgMgSi5 square pyramids that share a cornercorner with one SiMgSi3 tetrahedra, corners with two equivalent MgMgSi4 tetrahedra, and edges with two equivalent MgMgSi5 square pyramids. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.87 Å. In the fifth 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 2.74–3.15 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.08 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.06 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.12 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 2.41–2.59 Å. In the second Si site, Si is bonded to one Mg and three Si atoms to form distorted SiMgSi3 tetrahedra that share a cornercorner with one MgMgSi5 square pyramid. There are one shorter (2.38 Å) and two longer (2.41 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.53 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.47 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 2.50 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.40 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.31 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 2.44–2.53 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the thirteenth Si site, Si is bonded in a 5-coordinate geometry to one 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 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 2.67–2.72 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 2.73–2.94 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.75–2.85 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 2.89–3.13 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 2.69–2.83 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 2.75–2.84 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 2.78–2.91 Å. In the eighth 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. 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 2.49 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 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 2.41 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to two Mg and three 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 Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.98 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.12 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.94 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.17 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.93 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.25 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.60–2.79 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.17 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are one shorter (2.70 Å) and two longer (2.78 Å) Mg–Si bond lengths. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.40 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.53 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to six Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.54 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.40 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.41 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.42 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.41 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to seven Mg2+ atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Mg2+ and two Si+2.40- 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 distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.88 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.27 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 2.78–3.19 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 2.62–3.01 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the sixth 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 2.77–3.25 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 2.63–3.06 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.94 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 (2.39 Å) and one longer (2.42 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 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.66 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.60 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 3-coordinate geometry to seven Mg and one Si atom.

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 2.74–2.96 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 2.77–3.04 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 2.71–3.03 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 2.74–2.98 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 2.65–2.72 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 2.71–2.89 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 2.77–3.02 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.98 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 2.71–3.01 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.72 Å. In the eleventh 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 2.73–2.95 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.89 Å. There are twelve 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 (2.37 Å) and one longer (2.38 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. There are one shorter (2.37 Å) and one longer (2.68 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Si–Si bond lengths. 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 2.37 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.71 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the tenth Si site, Si is bonded in a 6-coordinate geometry to five Mg and two Si atoms. 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 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 trigonal bipyramids that share corners with five MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with five MgSi4 tetrahedra, and edges with five MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.90–3.04 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.13 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.05 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 trigonal bipyramids that share corners with two equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with three MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–3.03 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.20 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.51–2.94 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.18 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with seven MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, an edgeedge with one MgSi4 tetrahedra, and edges with five MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.69–2.74 Å. In the tenth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with four MgSi4 tetrahedra, corners with five MgSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with three MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.68–2.77 Å. In the eleventh Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 trigonal bipyramids that share corners with seven MgSi4 tetrahedra, edges with four MgSi4 tetrahedra, and edges with four MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with five MgSi4 tetrahedra, corners with seven MgSi5 trigonal bipyramids, edges with three MgSi4 tetrahedra, and edges with three MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.67–2.85 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.58 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+2.40- atoms. There are one shorter (2.29 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.44 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.53 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. Both Si–Si bond lengths are 2.38 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four Mg2+ and four Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.96 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 2.64–2.98 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.81 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 2.87 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.17 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.86 Å. In the sixth 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 2.93–3.18 Å. There are eight 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 2.39 Å. In the second 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 2.48–2.87 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. Both Si–Si bond lengths are 2.87 Å. In the fifth 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 2.49–2.87 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.87 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.87 Å.

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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.08 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 2.75–2.96 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 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 2.67–2.96 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 2.62–2.85 Å. In the sixth 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 2.63–3.22 Å. There are eight 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 2.39–2.54 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.44 Å) and two longer (2.46 Å) Si–Si bond lengths. 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 2.46 Å. 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 2.50 Å. 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 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.51 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth 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 Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two Mg and nine Si atoms. There are one shorter (2.91 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.91–3.09 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.08 Å. There are four 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 2.43–2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. Both Si–Si bond lengths are 2.56 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three equivalent Si atoms. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four Mg and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–2.99 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.05 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.93 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.21 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.05 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.01 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.01 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a linear geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.28 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.96 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.76 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.65 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to eight Mg2+ and three Si+2.40- atoms. There are one shorter (2.74 Å) and one longer (2.87 Å) Si–Si bond lengths. In the fifth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.52 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms. There are one shorter (2.69 Å) and one longer (2.87 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.62 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.43 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si by Materials Project

Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.82 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the third Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.69 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.02 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.74 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.02 Å. In the eighth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted MgSi5 trigonal bipyramids that share corners with three equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, and an edgeedge with one MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.05 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Si atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.16 Å. The Mg–Si bond length is 3.22 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.24 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.06 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.19 Å. In the seventh 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 2.80–3.17 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.06 Å. In the ninth Mg site, Mg is bonded in a distorted linear geometry to two Si atoms. There are one shorter (2.71 Å) and one longer (2.78 Å) Mg–Si bond lengths. In the tenth Mg site, Mg is bonded in a distorted linear geometry to two Si atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Mg–Si bond lengths. In the eleventh 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 2.81–3.00 Å. In the twelfth 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 2.89–2.93 Å. In the thirteenth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two Si atoms. There are one shorter (2.73 Å) and one longer (2.84 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Si atom. The Mg–Si bond length is 2.72 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.68 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.88 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.57 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. In the sixth Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the eighth 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 Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two Si atoms. There are one shorter (2.72 Å) and one longer (2.94 Å) Mg–Si bond lengths. 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 2.93–3.26 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 2.70–3.05 Å. In the fourth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share corners with four MgSi5 tetrahedra and an edgeedge with one MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–3.16 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 2.59–2.96 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 2.83–2.99 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 2.70–2.80 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.94 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 2.79–2.87 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.02 Å. There are twelve 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 (2.48 Å) and one longer (2.53 Å) Si–Si bond lengths. 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 2.75 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.41 Å) and one longer (2.42 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. There are two shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.48 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms. In the twelfth 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 Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.75 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.99 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.99 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.05 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.01 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.84 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.16 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.10 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.49 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.68 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.69 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+1.33- atom. The Si–Si bond length is 2.46 Å. In the seventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.46 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the ninth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to three Mg2+ and four Si+1.33- atoms. In the tenth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms.

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 two 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 2.79–3.07 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.08 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the second Si site, Si is bonded to four Mg and three equivalent Si atoms to form distorted edge-sharing SiMg4Si3 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. The Si–Si bond length is 2.37 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.

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