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DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two Si atoms. There are one shorter (2.72 Å) and one longer (2.94 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.93–3.26 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. In the fourth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share corners with four MgSi5 tetrahedra and an edgeedge with one MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–3.16 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–2.96 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.99 Å. In the seventh Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.80 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.94 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.87 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.02 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.75 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.48 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.88 Å. In the second Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.97 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.13 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.18 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 2.81–3.04 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 2.85–3.08 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.01 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 2.78–3.03 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 2.71–3.08 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 (2.54 Å) and one longer (2.68 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.63 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 (2.41 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 2.55 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. 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 2.47–2.51 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.49 Å) and two longer (2.51 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 a spread of Si–Si bond distances ranging from 2.57–2.60 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Si–Si bond lengths. 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 10-coordinate geometry to six 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 rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.85 Å. In the second Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are two shorter (2.71 Å) and one longer (2.82 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.16 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 2.77–3.11 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 2.78–3.12 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 trigonal bipyramids that share corners with two equivalent SiMg2Si4 octahedra, edges with two equivalent SiMg2Si4 octahedra, and edges with two equivalent MgSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mg–Si bond distances ranging from 2.71–2.85 Å. In the seventh 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 2.73–3.11 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 2.87–2.97 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 2.83–2.97 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 2.77–2.97 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 (2.45 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 2.37 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 (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.39 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.52 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the ninth Si site, Si is bonded to two equivalent Mg and four Si atoms to form distorted SiMg2Si4 octahedra that share corners with two equivalent MgSi5 trigonal bipyramids, edges with two equivalent SiMg2Si4 octahedra, and edges with two equivalent MgSi5 trigonal bipyramids. 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 three Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.17 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 2.69–2.88 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 2.80–3.02 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.13 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.07 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 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 2.78–2.92 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 2.84–2.96 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.77 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.50 Å. In the third 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 2.47–2.54 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.48 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 (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.41 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 (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.52 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.54 Å. In the tenth 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 2.52–2.68 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.84 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 1-coordinate geometry to three Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYMg6 by Materials Project

Mg6LaY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent La, and three equivalent Y atoms. All Mg–La bond lengths are 3.72 Å. All Mg–Y bond lengths are 3.69 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg 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 2.80–2.86 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 2.68–2.98 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 2.65–3.05 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 2.80–3.20 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 2.79–3.16 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 2.82–3.04 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 2.80–3.27 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 2.82–2.99 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 2.39 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 (2.44 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 (2.53 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. Both Si–Si bond lengths are 2.77 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 2.45–2.61 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 2.45–2.60 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 (2.57 Å) and one longer (2.62 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 2.41 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 2-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and fourteen Si atoms. The Mg–Mg bond length is 3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.88–3.24 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–2.76 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–2.96 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.10 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.11 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.19 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.08 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.18 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.74 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.43 Å) and one longer (2.80 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.86 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.34 Å) and two longer (2.43 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.52 Å. In the ninth Si site, Si is bonded in a 2-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the monoclinic Pm 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 two Si atoms. There are one shorter (2.74 Å) and one longer (2.99 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.81 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 2.72–3.13 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 2.71–2.94 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 2.71–2.94 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.09 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 2.88–3.07 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 2.77–3.03 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 2.75–3.00 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 (2.46 Å) and one longer (2.54 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 2.68 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 (2.39 Å) and one longer (2.48 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 3-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.56 Å) and two longer (2.75 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 3-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.57 Å) and two longer (2.72 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.43 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 (2.48 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 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 four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.64–2.74 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.86 Å. In the third 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 2.79–3.17 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 2.79–3.08 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 2.78–3.13 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.22 Å. In the seventh 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 2.82–3.26 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.97 Å. 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 2.74–3.14 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 2.72–3.01 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.39 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 (2.42 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 2.42 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. All Si–Si bond lengths are 2.48 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.45 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.51 Å) and two longer (2.52 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 two shorter (2.49 Å) and one longer (2.55 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 distorted q6 geometry to five Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

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 2.68–2.83 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 2.77–3.02 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 2.71–3.16 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.18 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 2.79–3.16 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 2.77–3.14 Å. In the seventh 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 2.61–3.09 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 2.90–3.09 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 2.85–3.26 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 2.83–3.02 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 (2.41 Å) and one longer (2.43 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 (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.47 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 one shorter (2.50 Å) and two longer (2.51 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.51 Å. In the eighth Si site, Si is bonded in a 3-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two equivalent 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 10-coordinate geometry to six Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.20 Å. In the second Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.00 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.15 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 2.82–3.17 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 2.70–2.93 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.00 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.09 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 2.89–3.06 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 2.82–3.01 Å. In the tenth 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 2.90–3.12 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 (2.42 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. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.41 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 2.39 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 (2.42 Å) and two longer (2.44 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 2.50–2.59 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 2.40–2.75 Å. In the eighth 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 2.44–2.55 Å. 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 six Mg and three 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 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 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 2.67–2.96 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 2.78–2.81 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.19 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.14 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 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 2.63–3.04 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.04 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 2.85–3.12 Å. In the tenth Mg site, Mg is bonded to eight Si atoms to form distorted face-sharing MgSi8 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–3.27 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 equivalent Si atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.43 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 (2.42 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 2.44 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 1-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.51 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 2.50–2.55 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.65 Å) and one longer (2.67 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. There are one shorter (2.55 Å) and one longer (2.60 Å) Si–Si bond lengths. 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 7-coordinate geometry to three Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to five 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 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.96 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 2.69–3.09 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 2.69–3.14 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 2.81–3.00 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.83 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 2.69–3.00 Å. In the seventh 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 2.67–3.05 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 2.73–3.01 Å. In the ninth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 trigonal bipyramids that share a cornercorner with one SiMg5Si3 hexagonal bipyramid and corners with two equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.74–2.81 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 2.72–3.12 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 (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.45 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 2.39–2.43 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.49 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.42 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 six Mg and two Si atoms. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded to five Mg and three Si atoms to form distorted SiMg5Si3 hexagonal bipyramids that share corners with two equivalent SiMg5Si3 hexagonal bipyramids and a cornercorner with one MgSi5 trigonal bipyramid. There are one shorter (2.41 Å) and one longer (2.42 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. 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 three Mg and three Si atoms. 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 2.73–2.98 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 2.69–2.91 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 2.79–2.85 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.02 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 2.72–2.94 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 2.78–2.99 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 2.73–2.83 Å. In the eighth 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 2.71–3.19 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 2.68–2.99 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 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 2.38–2.55 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the fourth 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 2.49–2.78 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 (2.47 Å) and one longer (2.58 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. There are a spread of Si–Si bond distances ranging from 2.38–2.67 Å. 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 2.45–2.75 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 2.60 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.50 Å. In the tenth Si site, Si is bonded in a 5-coordinate geometry to two 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 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 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the second 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 2.74–3.12 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 2.68–3.20 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 2.68–3.29 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 2.72–3.20 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 2.75–3.08 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.02 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.28 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 2.77–2.99 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 2.74–3.14 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.69 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.48 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 2.45–2.85 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.90 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.58 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 2.52 Å. In the seventh Si site, Si is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.80–3.00 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.59 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.79 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.47 Å. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is delta Molybdenum Boride-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 2.82–3.06 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 2.72–2.96 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.13 Å. In the fourth 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 2.63–3.07 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 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 2.79–3.10 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 2.84–3.21 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.09 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 2.80–2.96 Å. In the tenth 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 2.74–2.96 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 (2.48 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.39 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 2.58–2.75 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.76 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 2.46–2.59 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to four 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 11-coordinate geometry to seven Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.08 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eight Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.16 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and six Si atoms. The Mg–Mg bond length is 3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.16 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and nine Si atoms. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and nine Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.22 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.86 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.66 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 11-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.60–2.69 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.89 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.66 Å. In the seventh Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. In the eighth 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 Mg41Al67 by Materials Project

Mg41Al67 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Al atoms to form distorted MgMg3Al9 cuboctahedra that share corners with four MgMg3Al9 cuboctahedra, corners with eight AlMg6Al6 cuboctahedra, edges with seven MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with six MgMg3Al9 cuboctahedra, and faces with eleven AlMg4Al8 cuboctahedra. There are one shorter (3.04 Å) and two longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.88–2.99 Å. In the second Mg site, Mg is bonded to eight Mg and four Al atoms to form distorted MgMg8Al4 cuboctahedra that share corners with four equivalent MgMg3Al9 cuboctahedra, corners with eight AlMg6Al6 cuboctahedra, edges with twelve MgMg3Al9 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with eight AlMg6Al6 cuboctahedra, and faces with ten MgMg8Al4 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.16 Å) Mg–Mg bond lengths. All Mg–Al bond lengths are 2.97 Å. In the third Mg site, Mg is bonded to six Mg and six Al atoms to form MgMg6Al6 cuboctahedra that share corners with three equivalent MgMg6Al6 cuboctahedra, corners with six equivalent AlMg5Al7 cuboctahedra, edges with nine MgMg3Al9 cuboctahedra, edges with fifteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. All Mg–Al bond lengths are 3.02 Å. In the fourth Mg site, Mg is bonded to twelve Al atoms to form MgAl12 cuboctahedra that share corners with twelve AlMg6Al6 cuboctahedra, edges with twenty-four MgMg3Al9 cuboctahedra, faces with two equivalent MgMg8Al4 cuboctahedra, and faces with sixteen AlMg6Al6 cuboctahedra. All Mg–Al bond lengths are 2.98 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. There are a spread of Al–Mg bond distances ranging from 2.97–2.99 Å. There are a spread of Al–Al bond distances ranging from 2.89–3.06 Å. In the second Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg4Al8 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. There are two shorter (2.99 Å) and two longer (3.02 Å) Al–Mg bond lengths. There are a spread of Al–Al bond distances ranging from 2.89–3.06 Å. In the third Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlAl12 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the fourth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the fifth Al site, Al is bonded to five Mg and seven Al atoms to form distorted AlMg5Al7 cuboctahedra that share corners with four equivalent MgMg6Al6 cuboctahedra, corners with six AlAl12 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with seven MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. There are two shorter (2.94 Å) and two longer (2.97 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the seventh Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with twelve MgMg3Al9 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with five MgMg3Al9 cuboctahedra, and faces with eleven AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.89–3.05 Å. In the eighth Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg5Al7 cuboctahedra. Both Al–Mg bond lengths are 2.99 Å. There are one shorter (2.98 Å) and two longer (3.06 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. The Al–Al bond length is 3.06 Å. In the tenth Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with twelve equivalent AlMg5Al7 cuboctahedra, edges with twenty-four equivalent MgMg3Al9 cuboctahedra, and faces with twelve AlMg4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the eleventh Al site, Al is bonded to six Mg and six Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with six MgMg3Al9 cuboctahedra, corners with six AlMg6Al6 cuboctahedra, edges with eight MgMg3Al9 cuboctahedra, edges with fourteen AlMg6Al6 cuboctahedra, faces with nine MgMg3Al9 cuboctahedra, and faces with nine AlMg6Al6 cuboctahedra. The Al–Mg bond length is 2.97 Å. There are a spread of Al–Al bond distances ranging from 2.89–3.06 Å. In the twelfth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg4Al8 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlAl12 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. There are a spread of Al–Al bond distances ranging from 2.88–3.08 Å. In the thirteenth Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mg and eight Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fourteenth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. There are two shorter (2.88 Å) and one longer (3.08 Å) Al–Al bond lengths. In the fifteenth Al site, Al is bonded to four equivalent Mg and eight Al atoms to form distorted AlMg4Al8 cuboctahedra that share corners with five MgMg3Al9 cuboctahedra, corners with seven AlMg6Al6 cuboctahedra, edges with six MgMg3Al9 cuboctahedra, edges with sixteen AlMg6Al6 cuboctahedra, faces with six equivalent MgMg3Al9 cuboctahedra, and faces with ten AlMg4Al8 cuboctahedra. All Al–Mg bond lengths are 2.98 Å. The Al–Al bond length is 3.08 Å.

36 MATERIALS SCIENCE↗