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DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.13 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Si atoms. There are two shorter (3.01 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.19 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.07 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.86 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.77 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.87 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.82 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.89 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.02 Å. In the thirteenth 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 2.79–2.95 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.97 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.50 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 (2.44 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.56 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 Mg5Zn by Materials Project

Mg5Zn is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. Both Mg–Zn bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are three shorter (3.04 Å) and three longer (3.24 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.04 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Zn bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.21 Å. Both Mg–Zn bond lengths are 3.21 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg9Zn3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.24 Å. All Mg–Zn bond lengths are 3.04 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are two shorter (3.01 Å) and one longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.21 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. Both Mg–Zn bond lengths are 3.21 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. Both Mg–Zn bond lengths are 3.21 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. Both Mg–Zn bond lengths are 3.21 Å. In the tenth Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are three shorter (3.04 Å) and one longer (3.24 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.04 Å. Zn is bonded to twelve Mg atoms to form ZnMg12 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with six equivalent ZnMg12 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, and faces with twenty MgMg10Zn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ge by Materials Project

Mg5Ge crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are three shorter (3.13 Å) and two longer (3.14 Å) Mg–Mg bond lengths. All Mg–Ge bond lengths are 3.13 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. All Mg–Ge bond lengths are 3.13 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are two shorter (3.10 Å) and one longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Ge bond lengths are 3.11 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. Both Mg–Ge bond lengths are 3.11 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the tenth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.14 Å. All Mg–Ge bond lengths are 3.13 Å. Ge is bonded to twelve Mg atoms to form GeMg12 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with six equivalent GeMg12 cuboctahedra, edges with twelve MgMg10Ge2 cuboctahedra, and faces with twenty MgMg10Ge2 cuboctahedra.

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 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.14 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.01 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 2.79–3.14 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.88 Å. In the fifth 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 2.87–3.28 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 2.78–2.98 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 2.74–2.96 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (3.11 Å) and one longer (3.33 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.27 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.12 Å. In the tenth Mg site, Mg is bonded in a 10-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.19 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 2.46–2.64 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to three Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.94 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.64 Å. In the fourth 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 2.53–2.72 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 (2.43 Å) and one longer (2.48 Å) Si–Si bond lengths. In the sixth 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 2.51–2.72 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 2.44–2.56 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.97 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.84 Å. In the twelfth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.93 Å. 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 to seven Mg and five Si atoms to form distorted edge-sharing SiMg7Si5 cuboctahedra. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the sixteenth Si site, Si is bonded in a 1-coordinate geometry to three 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 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.25 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 2.71–2.94 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 2.77–3.20 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.85–3.15 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.16 Å. In the sixth 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 2.72–3.20 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (3.03 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.22 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.26 Å. In the tenth 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 2.75–3.27 Å. There are eighteen 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 2.45–2.78 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 2.50–2.69 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 2.52–2.63 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.63 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.60 Å) and one longer (2.63 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 2.43–2.54 Å. In the seventh 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 2.44–2.58 Å. In the eighth 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 2.40–2.45 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.94 Å. 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 2-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.68–2.86 Å. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.57 Å. In the fourteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to two Mg and five Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighteenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2TiO by Materials Project

Mg2TiO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.10 Å. There are one shorter (3.13 Å) and one longer (3.17 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.12–3.18 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (2.97 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Ti atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Ti bond distances ranging from 3.11–3.16 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.10 Å. There are one shorter (3.13 Å) and one longer (3.16 Å) Mg–Ti bond lengths. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.14 Å. There are one shorter (3.14 Å) and one longer (3.16 Å) Mg–Ti bond lengths. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. The Mg–Mg bond length is 3.16 Å. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.13 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Ti bond lengths. There are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. In the second Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.89 Å. In the third Ti site, Ti is bonded in a linear geometry to six Mg and two O atoms. Both Ti–O bond lengths are 1.88 Å. In the fourth Ti site, Ti is bonded in a linear geometry to six Mg and two O atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Ti–O bond length. In the fifth Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. In the sixth Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Ti atoms. In the second O site, O is bonded in a water-like geometry to two Ti atoms. In the third O site, O is bonded in a water-like geometry to two Ti atoms. In the fourth O site, O is bonded in a water-like geometry to two Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.10 Å. In the second 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 2.73–3.22 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 2.80–3.22 Å. In the fourth 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 2.69–3.23 Å. In the fifth 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 2.73–3.21 Å. In the sixth 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 2.65–3.14 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.48 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to three 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 2.88–3.27 Å. In the ninth Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 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 2.71–3.14 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.79 Å. In the second 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 2.48–2.73 Å. In the third 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 2.57–2.76 Å. In the fourth 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 2.45–2.77 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.80 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and five 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 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.58 Å) and one longer (2.60 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 (2.46 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 four Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.52 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 six Mg and three Si atoms. There are one shorter (2.51 Å) and one longer (2.90 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.51 Å. 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 9-coordinate geometry to five Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighteenth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.96 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 2.74–3.00 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 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 2.71–3.01 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.03 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.68–3.25 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.98 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–2.97 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 2.67–3.23 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 2.78–2.95 Å. In the eleventh Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.10 Å. In the twelfth 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 2.69–3.13 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 (2.44 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.49 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. The Si–Si bond length is 2.47 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 (2.43 Å) and one longer (2.56 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. 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 8-coordinate geometry to six Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.20 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 2.69–3.13 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.29 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (2.99 Å) Mg–Mg bond lengths. 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.11 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.26 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to three Mg and eight Si atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.14 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.17 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.51 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 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 2-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.57 Å) and one longer (2.77 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 2.47–2.51 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 (2.53 Å) and one longer (2.64 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. The Si–Si bond length is 2.45 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg19Al4Zn15 by Materials Project

Mg19Zn15Al4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Cmcm 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 Mg, six Zn, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.91–3.25 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–3.29 Å. The Mg–Al bond length is 3.05 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and five Zn atoms. There are one shorter (3.00 Å) and one longer (3.41 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.84–2.99 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, eight Zn, and four equivalent Al atoms. There are two shorter (3.04 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.98–3.14 Å. All Mg–Al bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, five Zn, and two equivalent Al atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Zn bond distances ranging from 2.79–3.15 Å. There are one shorter (2.97 Å) and one longer (3.00 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Zn, and four equivalent Al atoms. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Zn bond distances ranging from 3.12–3.22 Å. There are two shorter (3.01 Å) and two longer (3.23 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg, five Zn, and two equivalent Al atoms. There are a spread of Mg–Zn bond distances ranging from 2.69–2.97 Å. Both Mg–Al bond lengths are 3.02 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, five Zn, and two equivalent Al atoms. The Mg–Mg bond length is 3.06 Å. There are two shorter (2.92 Å) and three longer (2.99 Å) Mg–Zn bond lengths. Both Mg–Al bond lengths are 3.01 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.86–3.10 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to seven Mg, four Zn, and one Al atom to form distorted ZnMg7AlZn4 cuboctahedra that share corners with two equivalent ZnMg7AlZn4 cuboctahedra, corners with three equivalent AlMg8AlZn3 cuboctahedra, an edgeedge with one ZnMg7AlZn4 cuboctahedra, faces with four equivalent AlMg8AlZn3 cuboctahedra, and faces with five ZnMg7AlZn4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.72 Å. The Zn–Al bond length is 2.62 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to seven Mg, one Zn, and two equivalent Al atoms. The Zn–Zn bond length is 2.58 Å. Both Zn–Al bond lengths are 2.69 Å. In the third Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form ZnMg8Zn4 cuboctahedra that share faces with four equivalent AlMg8AlZn3 cuboctahedra and faces with six ZnMg7AlZn4 cuboctahedra. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to eight Mg, three Zn, and one Al atom. There are one shorter (2.71 Å) and one longer (2.79 Å) Zn–Zn bond lengths. The Zn–Al bond length is 2.64 Å. In the fifth Zn site, Zn is bonded to seven Mg and five Zn atoms to form ZnMg7Zn5 cuboctahedra that share edges with four equivalent AlMg8AlZn3 cuboctahedra, faces with four equivalent AlMg8AlZn3 cuboctahedra, and faces with six ZnMg7AlZn4 cuboctahedra. The Zn–Zn bond length is 2.62 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zn atoms. Al is bonded to eight Mg, three Zn, and one Al atom to form distorted AlMg8AlZn3 cuboctahedra that share corners with three equivalent ZnMg7AlZn4 cuboctahedra, corners with three equivalent AlMg8AlZn3 cuboctahedra, edges with two equivalent ZnMg7Zn5 cuboctahedra, edges with three equivalent AlMg8AlZn3 cuboctahedra, a faceface with one AlMg8AlZn3 cuboctahedra, and faces with seven ZnMg7AlZn4 cuboctahedra. The Al–Al bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.16 Å. In the second 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 2.83–3.23 Å. In the third 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 2.67–3.19 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and eight Si atoms. There are one shorter (2.85 Å) and one longer (2.93 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.13 Å. In the fifth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.26 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 2.81–3.08 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.97 Å. In the eighth 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 2.66–2.99 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.94 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 2.62–3.00 Å. In the eleventh 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 2.78–3.25 Å. In the twelfth 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 2.66–3.06 Å. There are sixteen 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 (2.79 Å) Si–Si bond lengths. 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 2.45–2.51 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 2.43–2.68 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.60 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.53 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.61 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.51 Å) and one longer (2.81 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.71 Å. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. 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 six Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.06 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to three Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.27 Å. 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 12-coordinate geometry to three Mg and nine Si atoms. There are one shorter (3.14 Å) and one longer (3.27 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.68–2.99 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 2.73–3.10 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 2.75–2.86 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to five Mg and seven Si atoms. There are one shorter (3.16 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–3.20 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.03 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.13 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 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 2.41 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 2.40–2.56 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.76 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.35 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. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.50 Å) and one longer (2.58 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 2.74 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two 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 Mg30AlFeO32 by Materials Project

Mg30FeAlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.26 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.22 Å) Fe–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Al–O bond lengths. There are nineteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Fe atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to five Mg and one Fe atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.15 Å. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Mg bond length is 2.06 Å. In the eighth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Mg bond distances ranging from 2.06–2.14 Å. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.14 Å. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and three longer (2.14 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.14 Å) and one longer (2.28 Å) O–Mg bond lengths. In the fourteenth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.14 Å. In the fifteenth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.13 Å) and one longer (2.16 Å) O–Mg bond lengths. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.13 Å. In the eighteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.13–2.16 Å. In the nineteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.

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 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (2.97 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.12 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to three Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. In the fifth 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 2.80–3.25 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 2.71–3.14 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.11 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.20 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.54 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 2.43–2.64 Å. In the third 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 2.42–2.55 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 2.40–2.70 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 six Mg and two Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.71 Å) Si–Si bond lengths. In the eighth 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 2.43–2.76 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 2.46 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.45 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.49 Å. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to five 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 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Co by Materials Project

LiMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Co atoms to form LiMg10Co2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Co2 cuboctahedra, edges with four equivalent CoLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Co2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.83–3.22 Å. Both Li–Co bond lengths are 3.00 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Li bond lengths are 3.00 Å. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. Both Mg–Co bond lengths are 3.03 Å. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. Both Mg–Co bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Co2 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are three shorter (3.02 Å) and five longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.25 Å. Both Mg–Co bond lengths are 2.91 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.25 Å. Both Mg–Co bond lengths are 2.91 Å. In the sixth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Co2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Co2 cuboctahedra, edges with twelve MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with six equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.06 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Mg bond lengths are 3.09 Å. Both Mg–Co bond lengths are 3.03 Å. In the eighth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Li bond lengths are 3.00 Å. There are two shorter (3.01 Å) and two longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.03 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. Both Mg–Co bond lengths are 2.91 Å. Co is bonded to two equivalent Li and ten Mg atoms to form CoLi2Mg10 cuboctahedra that share corners with six equivalent CoLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Co2 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with six MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Co2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9(In13S24)2 by Materials Project

Mg9(In13S24)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.61 Å. In the second Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the third Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are three shorter (2.60 Å) and three longer (2.61 Å) Mg–S bond lengths. In the fourth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the fifth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the sixth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.62 Å. In the seventh Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the eighth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.61 Å. In the ninth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.62 Å. There are twenty inequivalent In sites. In the first In site, In is bonded to six S atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.79 Å. In the second In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with five MgS6 octahedra and corners with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. In the third In site, In is bonded to six S atoms to form InS6 octahedra that share corners with four InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.71 Å. In the fourth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the fifth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.62–2.66 Å. In the sixth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with four InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.70 Å. In the seventh In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with four MgS6 octahedra and corners with eight InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.52 Å) and one longer (2.57 Å) In–S bond lengths. In the eighth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the ninth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the tenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the eleventh In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the twelfth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the thirteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of In–S bond distances ranging from 2.50–2.56 Å. In the fourteenth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the fifteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with four MgS6 octahedra and corners with eight InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the sixteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of In–S bond distances ranging from 2.50–2.56 Å. In the seventeenth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with five InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.56–2.70 Å. In the eighteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with five MgS6 octahedra and corners with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of In–S bond distances ranging from 2.50–2.58 Å. In the nineteenth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with five InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.69 Å. In the twentieth In site, In is bonded to four S atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.48 Å) and three longer (2.53 Å) In–S bond lengths. There are thirty-six inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to three In atoms. In the second S site, S is bonded in a rectangular see-saw-like geometry to four In atoms. In the third S site, S is bonded in a distorted T-shaped geometry to three In atoms. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Mg and three In atoms. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the sixth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the seventh S site, S is bonded to four In atoms to form distorted corner-sharing SIn4 trigonal pyramids. In the eighth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the tenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the eleventh S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the twelfth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the thirteenth S site, S is bonded in a distorted trigonal pyramidal geometry to one Mg and three In atoms. In the fourteenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the fifteenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the sixteenth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the seventeenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the eighteenth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the nineteenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twentieth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-first S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-second S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the twenty-third S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-fourth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the twenty-fifth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-sixth S site, S is bonded in a distorted trigonal pyramidal geometry to one Mg and three In atoms. In the twenty-seventh S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-eighth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-ninth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the thirtieth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the thirty-first S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the thirty-second S site, S is bonded in a distorted T-shaped geometry to three In atoms. In the thirty-third S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the thirty-fourth S site, S is bonded to four In atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the thirty-fifth S site, S is bonded to four In atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the thirty-sixth S site, S is bonded to four In atoms to form distorted edge-sharing SIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗