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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 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.70–2.93 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.20 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 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.02 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.19 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 2.84–3.07 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.64–3.15 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.21 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and eleven Si atoms. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.26 Å. In the tenth 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 2.70–3.11 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.40 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 four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.77 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.83 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.74 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.62 Å) and two longer (2.68 Å) Si–Si bond lengths. 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 2.40–2.71 Å. In the eighth 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 2.48–2.53 Å. In the ninth Si site, Si is bonded in a distorted hexagonal bipyramidal geometry to five Mg and three Si atoms. 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 1-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.60 Å. In the twelfth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.46 Å. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.

36 MATERIALS SCIENCE↗
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 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.91 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 2.75–3.01 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 2.79–3.00 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 2.72–3.02 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 2.67–2.96 Å. In the sixth Mg site, Mg is bonded in a tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.82 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 2.63–3.15 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 2.84–3.06 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 2.67–2.89 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.14 Å. There are eighteen inequivalent Si sites. In the first 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 2.37–2.47 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.54 Å. In the third 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 2.36–2.70 Å. In the fourth Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 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 (2.42 Å) and one longer (2.47 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.50 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 2.37–2.42 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. The Si–Si bond length is 2.71 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four 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 2.48 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 6-coordinate geometry to three 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 four 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. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. 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 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 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.63–3.14 Å. In the second 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 2.68–3.16 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 2.62–2.99 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 2.65–2.99 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 2.74–3.07 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.11 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.18 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and seven Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.17 Å. In the ninth 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 2.67–3.24 Å. In the tenth 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 2.71–3.05 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.69 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.62 Å. In the sixth Si site, Si is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.45 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 2.39–2.59 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 (2.34 Å) and one longer (2.47 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to one Mg and five Si atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eleventh 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 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 7-coordinate geometry to four 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 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four 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 6-coordinate geometry to five Mg and one Si atom.

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 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 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 2.84–3.21 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.12 Å. In the fourth 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 2.75–3.04 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.15 Å. In the sixth 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 2.68–2.94 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 2.69–3.03 Å. In the eighth 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 2.72–3.16 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 2.66–3.06 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 2.70–3.02 Å. There are eighteen inequivalent Si sites. In the first 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 2.43–2.53 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.44 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 2.43–2.49 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 2.39–2.57 Å. In the fifth 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 (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.44 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.82 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the 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 6-coordinate geometry to four 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 7-coordinate geometry to five 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 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 7-coordinate geometry to seven 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 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.38 Å. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 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 3.16 Å. 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 5-coordinate geometry to four Mg and seven Si atoms. There are one shorter (3.10 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 Å. In the fifth 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 2.69–2.96 Å. In the sixth 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 2.66–2.87 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 2.74–3.07 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 2.69–3.15 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 2.59–3.10 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 2.70–2.90 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.59 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.45 Å. In the third 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 2.44–2.63 Å. In the fourth 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 2.41–2.51 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.42 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.51 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the ninth Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. Both Si–Si bond lengths are 2.42 Å. 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 2.41 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 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three 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 6-coordinate geometry to five Mg and one Si atom.

36 MATERIALS SCIENCE↗
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 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 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.19 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 2.73–2.90 Å. In the third Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 trigonal bipyramids that share a cornercorner with one SiMg4Si2 octahedra, corners with two equivalent MgSi5 tetrahedra, and an edgeedge with one MgSi5 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Mg–Si bond distances ranging from 2.70–2.95 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the fifth 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 2.69–3.23 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share a cornercorner with one SiMg4Si2 octahedra, corners with two equivalent MgSi5 trigonal bipyramids, and an edgeedge with one MgSi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 81°. There are a spread of Mg–Si bond distances ranging from 2.61–3.28 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 2.71–3.07 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 2.83–3.10 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.03 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 2.72–2.96 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 2.40–2.49 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 2.36–2.47 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.68 Å. In the fourth 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 2.40–2.61 Å. In the fifth Si site, Si is bonded to four Mg and two Si atoms to form distorted SiMg4Si2 octahedra that share a cornercorner with one SiMg5Si2 pentagonal bipyramid, a cornercorner with one MgSi5 tetrahedra, and a cornercorner with one MgSi5 trigonal bipyramid. The Si–Si bond length is 2.39 Å. In the sixth 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 2.34–2.45 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.47 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 (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to five Mg and two Si atoms to form distorted corner-sharing SiMg5Si2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.35 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to four 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 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighteenth 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 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.12 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 2.79–3.20 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 2.78–3.16 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. In the fifth 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 2.63–3.11 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.99 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 2.69–3.08 Å. In the eighth 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 2.77–3.05 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 2.68–2.97 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 2.71–2.95 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 2.39–2.46 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.46 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 2.41–2.51 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 2.41–2.67 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are three shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the seventh 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 2.43–2.89 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. Both Si–Si bond lengths are 2.45 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-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 7-coordinate geometry to five 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 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 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.26 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 2.72–3.15 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 2.64–3.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the fifth 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 2.64–3.17 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 2.78–2.99 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 2.68–3.14 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.21 Å. In the ninth 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 2.67–3.14 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 2.76–3.09 Å. There are eighteen inequivalent Si sites. In the first 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 2.35–2.43 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.45 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four Mg and two 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 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 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 (2.39 Å) and one longer (2.51 Å) Si–Si bond lengths. In the sixth 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 2.37–2.45 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 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 (2.43 Å) and one longer (2.47 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to five Mg and two Si atoms to form distorted corner-sharing SiMg5Si2 pentagonal bipyramids. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.36 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to four 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 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three 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 to five Mg and two Si atoms to form distorted corner-sharing SiMg5Si2 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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 to five Si atoms to form distorted edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.72–2.89 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 2.71–3.07 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 2.79–3.01 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 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 2.67–2.93 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share a cornercorner with one SiMg3Si4 hexagonal pyramid and an edgeedge with one MgSi5 trigonal bipyramid. There are a spread of Mg–Si bond distances ranging from 2.67–3.21 Å. In the seventh 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 2.60–3.24 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.11 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 2.66–3.08 Å. In the tenth Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.15 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 2.38–2.42 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 2.37–2.52 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.39 Å) and one longer (2.60 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 2.39–2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.34 Å) and one longer (2.42 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.49 Å. In the seventh Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one MgSi5 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 1-coordinate geometry to one Mg and three Si atoms. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four 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 2.41 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. 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 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. 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 Al53Fe17Si12 by Materials Project

Fe17Al53Si12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.55 Å. There are a spread of Fe–Si bond distances ranging from 2.25–2.28 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.40–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.27–2.31 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.59 Å. The Fe–Si bond length is 2.34 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.66 Å. The Fe–Si bond length is 2.33 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.63 Å. The Fe–Si bond length is 2.33 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.44–2.63 Å. The Fe–Si bond length is 2.33 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.39–2.65 Å. The Fe–Si bond length is 2.34 Å. In the eighth Fe site, Fe is bonded in a distorted q6 geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.33 Å. In the ninth Fe site, Fe is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.62–2.70 Å. There are twenty-seven inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.74 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to three Fe, eight Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.60–3.07 Å. The Al–Si bond length is 2.77 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.86 Å) Al–Al bond lengths. The Al–Si bond length is 2.72 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.90 Å. The Al–Si bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Si bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.80–2.99 Å. The Al–Si bond length is 2.75 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.59–2.87 Å. The Al–Si bond length is 2.75 Å. In the ninth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.63–2.93 Å. The Al–Si bond length is 2.81 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.08 Å. The Al–Si bond length is 2.84 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.64–3.06 Å. The Al–Si bond length is 2.86 Å. In the twelfth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.66–2.92 Å. The Al–Si bond length is 2.79 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. The Al–Al bond length is 2.93 Å. The Al–Si bond length is 2.80 Å. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Fe, six Al, and one Si atom. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. The Al–Si bond length is 2.85 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.79 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.71 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.65–2.74 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and three Si atoms. The Al–Al bond length is 2.81 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.70 Å. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.63 Å. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the nineteenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.64 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twentieth Al site, Al is bonded in a 2-coordinate geometry to two Fe, three Al, and three Si atoms. The Al–Al bond length is 2.77 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.72 Å. In the twenty-first Al site, Al is bonded in a cuboctahedral geometry to twelve Al atoms. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.65 Å) and one longer (2.73 Å) Al–Si bond lengths. In the twenty-fourth Al site, Al is bonded in a 5-coordinate geometry to three Fe, four Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. There are one shorter (2.63 Å) and one longer (2.75 Å) Al–Si bond lengths. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, six Al, and two Si atoms. The Al–Al bond length is 2.80 Å. There are one shorter (2.63 Å) and one longer (2.76 Å) Al–Si bond lengths. In the twenty-seventh Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Al–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.47 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8CuSi16 by Materials Project

Ba8CuSi16 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to one Cu and nine Si atoms. The Ba–Cu bond length is 3.40 Å. There are a spread of Ba–Si bond distances ranging from 3.19–3.78 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.76 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Cu and six Si atoms. The Ba–Cu bond length is 3.23 Å. There are a spread of Ba–Si bond distances ranging from 3.29–3.55 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 2.94–3.53 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Ba–Si bond distances ranging from 3.24–3.64 Å. In the sixth Ba site, Ba is bonded to one Cu and seven Si atoms to form distorted corner-sharing BaCuSi7 hexagonal bipyramids. The Ba–Cu bond length is 3.59 Å. There are a spread of Ba–Si bond distances ranging from 3.26–3.65 Å. In the seventh Ba site, Ba is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.04–3.83 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to one Cu and nine Si atoms. The Ba–Cu bond length is 3.14 Å. There are a spread of Ba–Si bond distances ranging from 3.22–3.84 Å. Cu is bonded in a 8-coordinate geometry to four Ba and four Si atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.75 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Ba and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.47 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to two Ba, one Cu, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.60 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to three Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.66 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to three Ba, one Cu, and two Si atoms. There are one shorter (2.38 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Ba, one Cu, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to five Ba and two Si atoms to form distorted corner-sharing SiBa5Si2 pentagonal bipyramids. The Si–Si bond length is 2.28 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.38 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to four Ba, one Cu, and three Si atoms. The Si–Si bond length is 2.40 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Ba and three Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Ba and two Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.28 Å. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to four Ba and two Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe5(SiO3)10 by Materials Project

Na3Fe5(SiO3)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.41 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.41 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.41 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.42 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.42 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Fe, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Si atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Fe, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S

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 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.10 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 2.79–3.05 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–2.98 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 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 2.81–3.02 Å. In the seventh 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 2.81–3.08 Å. In the eighth 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 2.83–3.23 Å. There are sixteen 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 2.45–2.55 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.64 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.67 Å. 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 2.41–2.56 Å. In the fifth 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 (2.66 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.56 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.67 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.54 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the sixteenth 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 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 eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 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 2.70–3.19 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 2.68–2.89 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the fifth 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 2.67–3.01 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.90 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 2.71–3.04 Å. In the eighth 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 2.75–3.10 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.42 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 (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.51 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.38 Å) and one longer (2.50 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are one shorter (2.37 Å) and one longer (2.52 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the sixteenth 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 P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.17 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 2.76–3.04 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.21 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 2.76–3.06 Å. In the fifth 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 2.69–3.23 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 2.84–3.10 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 2.60–2.97 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 2.68–2.93 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.51 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 2.41–2.49 Å. 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 2.44–2.59 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 2.45–2.47 Å. 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 2.42 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.43 Å. In the eighth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.91 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.53 Å. In the tenth Si site, Si is bonded in a distorted hexagonal pyramidal geometry to three Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.42 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. 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 6-coordinate geometry to three Mg and four 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 eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 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 2.73–3.06 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 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 2.76–2.85 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 2.70–3.07 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.90 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 2.74–3.10 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.94 Å. There are sixteen inequivalent Si sites. In the first 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 2.39–2.46 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 2.39–2.47 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. Both Si–Si bond lengths are 2.39 Å. 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 2.34–2.52 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 2.40 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.43 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a distorted pentagonal pyramidal geometry to three Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. 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 2.43 Å. In the tenth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.37 Å. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.36 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two 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. 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 7-coordinate geometry to four 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↗