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DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.28 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 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 2.72–3.10 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.01 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.16 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.22 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 2.64–3.04 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 2.74–3.07 Å. In the eighth 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 2.77–3.21 Å. In the ninth 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 2.73–3.22 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 2.73–3.10 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.50 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.47 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.55 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. There are a spread of Si–Si bond distances ranging from 2.38–2.53 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.49 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.44 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 2.52–2.66 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.36 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.20 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 2.77–3.02 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 2.73–3.10 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 2.74–3.04 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.45 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 (2.38 Å) and one longer (2.51 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 one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.63 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (2.38 Å) and one longer (2.43 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a distorted pentagonal planar geometry to one Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three 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 ten Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.67–2.94 Å. In the second Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.64–2.92 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 2.76–2.97 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the fifth 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 2.63–3.03 Å. In the sixth 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 2.67–3.27 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. In the eighth 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 2.88–3.14 Å. There are fourteen inequivalent Si sites. In the first 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 2.46–2.73 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.81 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and seven Si atoms. There are two shorter (2.69 Å) and one longer (2.93 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.55 Å) and two longer (2.58 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 two Mg and seven Si atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to three Mg and five Si atoms. There are one shorter (2.47 Å) and one longer (2.50 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 2.56 Å. In the tenth 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 2.43–2.56 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 2.54 Å. 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 8-coordinate geometry to four 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 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the second 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 2.80–3.05 Å. In the third 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 2.75–3.02 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 2.78–3.02 Å. In the fifth 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 2.70–3.08 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.10 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight 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 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.12 Å. There are twelve inequivalent Si+1.33- sites. In the first 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 2.42–2.60 Å. In the second 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 one shorter (2.41 Å) and two longer (2.52 Å) Si–Si bond lengths. In the third 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 one shorter (2.44 Å) and one longer (2.49 Å) Si–Si bond lengths. In the fourth 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 fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.55 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 12-coordinate geometry to three Mg2+ and five Si+1.33- atoms. There are two shorter (2.58 Å) and one longer (2.70 Å) Si–Si bond lengths. In the eighth Si+1.33- site, Si+1.33- is bonded in a 12-coordinate geometry to five Mg2+ and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.67 Å. In the ninth Si+1.33- site, Si+1.33- is bonded in a 4-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 six Mg2+ and three Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first 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 2.68–3.09 Å. In the second 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 2.70–3.18 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.29 Å. In the fourth Mg site, Mg is bonded to eight Si atoms to form distorted edge-sharing MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.77–3.03 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 2.40–2.58 Å. In the second 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 2.46–2.80 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.42 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and two longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the sixth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three 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 two-dimensional and consists of one Mg6Si5 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.70 Å. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.88 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 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 2.79–3.14 Å. In the fifth 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 2.90–3.13 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 2.85–3.10 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 2.83–3.00 Å. In the eighth 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 2.82–2.98 Å. In the ninth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.91 Å. In the tenth 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 2.77–3.01 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.19 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.69 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 seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.44 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are two shorter (2.43 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fourth 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 2.45–2.64 Å. In the fifth 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 2.48–2.53 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. There are one shorter (2.53 Å) and two longer (2.54 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. In the eighth 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 ninth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.24 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and eight Si atoms. There are one shorter (3.00 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.06 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and nine Si atoms. There are one shorter (2.96 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.31 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eight Si atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.05 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to three Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.99 Å. In the eighth 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 2.70–3.19 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.13 Å. There are eighteen 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 one shorter (2.42 Å) and two longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.77 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.68 Å. In the fourth 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 2.52–2.64 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.48 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.88 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 2.59 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.53 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.51 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.49 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.65 Å. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the eighteenth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three 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 to eight Mg and four Si atoms to form a mixture of distorted corner and face-sharing MgMg8Si4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.93–2.98 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.92 Å) and one longer (2.95 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.05 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 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.05 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.89 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.85–3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.83–2.91 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.86 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.19 Å. In the ninth 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 2.90–3.04 Å. In the tenth 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 2.88–3.12 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Mg atoms. 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 two longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.60 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.61 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.56 Å. In the sixth Si site, Si is bonded in a distorted q6 geometry to six Mg and three Si atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.41 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 2.47–2.51 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and two equivalent Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.96 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 2.82–3.12 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. There are one shorter (2.43 Å) and two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.96 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Mg and two equivalent Si atoms. There are one shorter (2.61 Å) and one longer (2.65 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.89 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.18 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Si atoms. There are one shorter (2.99 Å) and two longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.82–2.88 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 2.82–2.87 Å. In the fifth 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 2.82–3.17 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.13 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.01 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 2.79–2.88 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.01 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 2.60–2.91 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.50 Å) and one longer (2.59 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. Both Si–Si bond lengths are 2.53 Å. In the third 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 2.51–2.73 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.69 Å. In the fifth 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 2.69–2.73 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Si–Si bond lengths. In the seventh 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 one longer (2.51 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.69 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si by Materials Project

Mg2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first 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 2.78–2.98 Å. In the second 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 2.74–3.07 Å. In the third 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 2.87–3.12 Å. In the fourth 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 2.86–3.04 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.33–3.20 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.56–3.10 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 2.59–3.10 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 2.59–2.80 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.27–2.42 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and two equivalent Si atoms. There are one shorter (2.45 Å) and one longer (2.79 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 3-coordinate geometry to three Mg and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.78 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.08–2.80 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 1.95 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 3-coordinate geometry to two equivalent Mg and three 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 5-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.25 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.28 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.11 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and seven Si atoms. There are one shorter (3.01 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.65–3.26 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (2.99 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.59–3.24 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg and eight Si atoms. The Mg–Mg bond length is 2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.31 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.28 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the seventh 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 2.67–3.22 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.11 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.21 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.24 Å. There are twelve inequivalent Si sites. In the first 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 2.47–2.59 Å. In the second Si site, Si is bonded in a body-centered cubic 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 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.67 Å) and one longer (2.85 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.47 Å. In the sixth 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 one longer (2.59 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.54 Å) and one longer (2.65 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 2-coordinate geometry to seven Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.85 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si 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 distorted water-like geometry to two Si atoms. There are one shorter (2.85 Å) and one longer (2.88 Å) Mg–Si bond lengths. 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 2.71–3.03 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) Mg–Si bond lengths. 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 2.67–2.90 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.91 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 2.79–3.02 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 2.66–2.77 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.05 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.71 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.04 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.15 Å. In the twelfth 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 2.82–2.99 Å. In the thirteenth 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 2.81–3.10 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.83 Å. There are eight 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 (2.44 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second 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 2.48–2.59 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.61 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.59 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 4-coordinate geometry to four Mg and two Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.02 Å. In the second 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 2.71–2.91 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 2.71–3.15 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 2.92–3.24 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 two shorter (2.40 Å) and two longer (2.78 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.42 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and four Si atoms. There are two shorter (2.40 Å) and two longer (2.83 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.73 Å. In the sixth Si site, Si is bonded to two equivalent Mg and four Si atoms to form distorted edge-sharing SiMg2Si4 octahedra. 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 2.49 Å. In the eighth 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 MgSi2 by Materials Project

MgSi2 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 1-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.18 Å. In the second 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 2.77–3.06 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.02 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 2.70–3.00 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.97 Å. In the sixth 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 2.69–3.10 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 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 2.74–3.06 Å. There are sixteen 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 2.40–2.45 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the third 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 2.42–2.51 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.54 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.55 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.56 Å) Si–Si bond lengths. In the eighth 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 2.41–2.56 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and thirteen Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.17 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and ten Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.94 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 2.51–2.60 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are two shorter (2.51 Å) and two longer (2.62 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. The Si–Si bond length is 2.56 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.82 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.66 Å. In the eighth Si site, Si is bonded in a 11-coordinate geometry to five Mg and six Si atoms.

36 MATERIALS SCIENCE↗