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DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Mg and four equivalent Si atoms. There are two shorter (2.81 Å) and two longer (2.88 Å) Mg–Mg bond lengths. All Mg–Si bond lengths are 2.98 Å. In the second 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 2.81–3.06 Å. In the third 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 2.81–2.95 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.54 Å) and one longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three equivalent Si atoms. There are one shorter (2.49 Å) and two longer (2.59 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 2.82–2.99 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are two shorter (2.74 Å) and two longer (2.85 Å) Mg–Si bond lengths. 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 2.79–3.03 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are two shorter (2.48 Å) and one longer (2.52 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. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third 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 Mg5Si6 by Materials Project

Mg5Si6 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 distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.92 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.95 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 2.85–3.02 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 2.81–3.05 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 2.77–2.96 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 2.83–2.99 Å. In the seventh 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 2.94–3.15 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.97 Å. In the ninth 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 2.82–3.06 Å. In the tenth 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 2.96–3.14 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 (2.36 Å) and one longer (2.37 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 2.47 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 (2.37 Å) and one longer (2.38 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 2.48 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 2.47–2.63 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.48 Å) and one longer (2.63 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. There are two shorter (2.48 Å) and one longer (2.60 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are two shorter (2.43 Å) and one longer (2.46 Å) Si–Si bond lengths. 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 8-coordinate geometry to four Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six 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 eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.15 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 2.71–3.15 Å. In the fourth 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 2.80–3.13 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 2.84–3.07 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 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.66–2.80 Å. In the seventh 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 2.75–3.20 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 2.81–3.10 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.26 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.75 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.51 Å) and one longer (2.66 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.57 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.56 Å) and one longer (2.62 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 (2.70 Å) and one longer (2.76 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.44 Å. 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 2.49 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. 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 2.48 Å. In the tenth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the twelfth 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 Mg5Si6 by Materials Project

Mg5Si6 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 5-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.08 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 2.66–2.78 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.89 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 2.67–3.01 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.92 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.98 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.09 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.93 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.19 Å. There are twelve 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 2.38–2.76 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 2.57 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. Both Si–Si bond lengths are 2.41 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.80 Å) Si–Si bond lengths. 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 2.41 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the twelfth 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 Mg5Si6 by Materials Project

Mg5Si6 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 distorted rectangular see-saw-like geometry to two equivalent Mg and four Si atoms. There are one shorter (3.08 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.65–2.86 Å. In the second 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 2.72–2.90 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.97 Å. In the fourth 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 2.75–3.20 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.21 Å. In the sixth 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 2.81–3.13 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 2.80–2.93 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.11 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.96 Å. In the tenth 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 2.74–3.21 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 (2.38 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.96 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.59 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.73 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are one shorter (2.59 Å) and one longer (2.69 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.53 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to two Mg and seven Si atoms. There are one shorter (2.75 Å) and one longer (2.88 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 5-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are two shorter (2.70 Å) and two longer (2.78 Å) Mg–Si bond lengths. 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 2.82–3.10 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.05 Å. There are three 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 (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to four Mg and four 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 rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.87 Å. In the second 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 2.68–3.00 Å. In the third 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 2.65–3.09 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.19 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 2.79–3.15 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 2.79–2.94 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 2.61–2.91 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.03 Å. In the ninth 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 2.80–3.25 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 2.80–3.03 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.39 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.40 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 (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.50 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 3-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.71 Å) and one longer (2.78 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.63 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.61 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to three Mg and two equivalent Si atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 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 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.97 Å. In the second 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 2.79–3.16 Å. In the third 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 2.68–2.88 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 2.72–2.92 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 2.73–3.01 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 2.66–3.18 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 2.69–3.07 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. In the ninth 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 2.69–3.12 Å. In the tenth 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 2.74–3.16 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 (2.42 Å) and one longer (2.49 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.63 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 6-coordinate geometry to four Mg and two Si atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.43 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 a spread of Si–Si bond distances ranging from 2.40–2.65 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.75 Å. In the ninth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. 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 8-coordinate geometry to five Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 square co-planar geometry to four 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 2.78–3.11 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 2.89–3.00 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.05 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 2.80–3.08 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.11 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 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 2.82–2.98 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.95 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.93 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 (2.39 Å) and one longer (2.42 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 2.41 Å. 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 2.43–2.60 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 2.55 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.50 Å) and two longer (2.53 Å) Si–Si bond lengths. In the sixth 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 2.49–2.57 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.50 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.44 Å) and one longer (2.57 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 8-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 in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.18 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 2.68–2.93 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.58–3.23 Å. In the fourth 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 2.72–3.15 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 2.72–3.10 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 2.75–3.06 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 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 2.72–3.06 Å. In the ninth 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 2.61–3.02 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 2.72–2.96 Å. There are twelve 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 2.43–2.45 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 2.45 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 2.36 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 (2.40 Å) and one longer (2.42 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 2.40 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.45 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three 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 four Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.54 Å) Si–Si bond lengths. 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 7-coordinate geometry to four Mg and three Si atoms. 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 7-coordinate geometry to four Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 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 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.88 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 2.65–2.83 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.36 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.05 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.21 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 trigonal pyramids that share corners with two equivalent SiMg3Si4 hexagonal pyramids and corners with two equivalent MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.72–2.81 Å. In the seventh 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 2.73–3.11 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 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 2.81–3.17 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 2.81–2.92 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.45 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 2.44 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.44 Å. 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 2.49 Å. In the fifth Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share corners with two equivalent MgSi4 trigonal pyramids and edges with two equivalent SiMg3Si4 hexagonal pyramids. There are one shorter (2.42 Å) and two longer (2.45 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.58 Å) and one longer (2.61 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three 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 six Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.93 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.83 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 2.78–3.02 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.16 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 2.88–3.09 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.94 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 2.78–2.93 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.98 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 2.86–3.04 Å. In the tenth 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 2.78–3.01 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.45 Å) and two longer (2.83 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 2.40 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 (2.38 Å) and one longer (2.43 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 2.46 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Si–Si bond lengths. In the sixth 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 2.46–2.52 Å. In the seventh 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 2.48–2.54 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. The Si–Si bond length is 2.53 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 Å. In the second 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 2.98–3.35 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.19 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.24 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.00 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.08 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 2.74–2.92 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.06 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.16 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.09 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 (2.44 Å) and one longer (2.46 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 one shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.74 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 a spread of Si–Si bond distances ranging from 2.52–2.73 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.62 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 2.46 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.55 Å) and one longer (2.59 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. In the ninth Si site, Si is bonded in a 1-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.49 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.40 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 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 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.12 Å. In the third 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 2.79–3.14 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.26 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and ten Si atoms. There are one shorter (3.02 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. In the sixth 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 2.69–3.17 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 2.73–2.89 Å. In the eighth Mg site, Mg is bonded to three Mg and five Si atoms to form distorted corner-sharing MgMg3Si5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.71–2.92 Å. In the ninth 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 2.62–2.85 Å. In the tenth 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 2.83–3.23 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.94 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.61 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.77 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. Both Si–Si bond lengths are 2.57 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.68 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.56 Å) and one longer (2.68 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 1-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.67 Å. In the eighth Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.63 Å) and one longer (2.89 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.53 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.69 Å. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to six Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to five Mg and four 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 linear geometry to two Si atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. All Mg–Si bond lengths are 2.79 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the fourth 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 2.74–3.15 Å. In the fifth 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 2.68–2.88 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.88 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.11 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 2.88–3.11 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 2.73–3.02 Å. In the tenth 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 2.73–3.02 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 (2.45 Å) and one longer (2.56 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 2.57 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 (2.41 Å) and one longer (2.49 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 2.49 Å. In the fifth Si site, Si is bonded in a 3-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.80 Å. In the sixth Si site, Si is bonded in a 3-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.79 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the tenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.92 Å. In the second 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 2.81–3.06 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 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 2.69–3.06 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.92 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.26 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 2.81–3.04 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 2.85–3.11 Å. In the ninth 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 2.77–3.10 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 2.70–3.00 Å. There are twelve 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 a spread of Si–Si bond distances ranging from 2.44–2.72 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 2.45 Å. 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 2.41–2.57 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.54 Å) and one longer (2.75 Å) Si–Si bond lengths. In the fifth 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 2.47–2.66 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.67 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.58 Å. In the ninth Si site, Si is bonded in a 2-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.56 Å. In the tenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.56 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 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 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.06 Å. In the 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 2.70–2.87 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.87 Å. There are a spread of Mg–Si bond distances ranging from 2.74–2.90 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 2.83–3.06 Å. In the fifth 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 2.86–3.06 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. Both Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.06 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 2.80–3.02 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.11 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.02 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.98 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 (2.43 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.43 Å) and one longer (2.54 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 2.46 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.47 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.64 Å. In the eighth 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 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 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two equivalent Si atoms.

36 MATERIALS SCIENCE↗