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DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.16 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.59–3.23 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 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 2.64–2.93 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.51 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.48 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.47 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 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 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the third Mg site, Mg is bonded in a distorted trigonal planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.25 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.22 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.07 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.66–2.80 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and five Si atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the seventh 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 2.79–3.02 Å. In the eighth 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 2.73–3.19 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.46 Å. 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 2.58 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.11 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 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.00 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.13 Å. In the fourth 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 2.71–2.80 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.08 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.23 Å. In the seventh 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 2.79–3.02 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. There are six 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 2.61 Å. 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 2.51–2.60 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.55 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.92 Å. In the second Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share corners with two equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, and edges with two equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–96°. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the third Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share corners with two equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, and edges with two equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–96°. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 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 2.80–2.90 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra and edges with two equivalent SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 52–84°. There are two shorter (2.41 Å) and one longer (2.42 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 one shorter (2.35 Å) and two longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.35 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are two shorter (2.38 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra and edges with two equivalent SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 53–83°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfSc3Si8 by Materials Project

Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.95 Å. In the third Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, four equivalent Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first 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 2.66–2.84 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 2.70–2.92 Å. In the third 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 2.66–2.85 Å. In the fourth 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 2.70–2.93 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.90 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.59 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 (2.44 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third 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 fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth 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 Nd15Si7Ni2 by Materials Project

Nd15Ni2Si7 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eleven inequivalent Nd sites. In the first Nd site, Nd is bonded to two Ni and four Si atoms to form distorted NdSi4Ni2 octahedra that share corners with four equivalent NdSi4Ni2 octahedra, corners with twelve NdSi4Ni trigonal bipyramids, and faces with four NdSi4Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (3.07 Å) and one longer (3.09 Å) Nd–Ni bond lengths. There are a spread of Nd–Si bond distances ranging from 3.13–3.47 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Nd–Ni bond length is 3.03 Å. There are a spread of Nd–Si bond distances ranging from 3.14–3.50 Å. In the third Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with eight NdSi4Ni trigonal bipyramids, edges with seven NdSi5 trigonal bipyramids, and a faceface with one NdSi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. The Nd–Ni bond length is 3.20 Å. There are two shorter (3.10 Å) and two longer (3.19 Å) Nd–Si bond lengths. In the fourth Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with eight NdSi4Ni trigonal bipyramids, edges with three NdSi5 trigonal bipyramids, faces with two equivalent NdSi4Ni2 octahedra, and a faceface with one NdSi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. The Nd–Ni bond length is 3.06 Å. There are two shorter (3.09 Å) and two longer (3.18 Å) Nd–Si bond lengths. In the fifth Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with twelve NdSi4Ni trigonal bipyramids, edges with seven NdSi5 trigonal bipyramids, and a faceface with one NdSi4Ni trigonal bipyramid. The Nd–Ni bond length is 3.17 Å. There are two shorter (3.09 Å) and two longer (3.19 Å) Nd–Si bond lengths. In the sixth Nd site, Nd is bonded to five Si atoms to form distorted NdSi5 trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with eight NdSi4Ni trigonal bipyramids, edges with seven NdSi4Ni trigonal bipyramids, and a faceface with one NdSi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Nd–Si bond distances ranging from 3.08–3.20 Å. In the seventh Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with eight NdSi4Ni trigonal bipyramids, edges with three NdSi4Ni trigonal bipyramids, faces with two equivalent NdSi4Ni2 octahedra, and a faceface with one NdSi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. The Nd–Ni bond length is 3.05 Å. There are two shorter (3.08 Å) and two longer (3.19 Å) Nd–Si bond lengths. In the eighth Nd site, Nd is bonded to five Si atoms to form distorted NdSi5 trigonal bipyramids that share corners with twelve NdSi4Ni trigonal bipyramids, edges with seven NdSi4Ni trigonal bipyramids, and a faceface with one NdSi5 trigonal bipyramid. There are three shorter (3.07 Å) and two longer (3.19 Å) Nd–Si bond lengths. In the ninth Nd site, Nd is bonded to one Ni and four Si atoms to form distorted NdSi4Ni trigonal bipyramids that share corners with two equivalent NdSi4Ni2 octahedra, corners with ten NdSi4Ni trigonal bipyramids, edges with six NdSi4Ni trigonal bipyramids, and a faceface with one NdSi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. The Nd–Ni bond length is 3.05 Å. There are a spread of Nd–Si bond distances ranging from 3.07–3.25 Å. In the tenth Nd site, Nd is bonded in a 5-coordinate geometry to two Ni and three Si atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Nd–Ni bond lengths. There are a spread of Nd–Si bond distances ranging from 3.07–3.31 Å. In the eleventh Nd site, Nd is bonded to one Ni and four Si atoms to form a mixture of distorted face, edge, and corner-sharing NdSi4Ni trigonal bipyramids. The Nd–Ni bond length is 3.02 Å. There are a spread of Nd–Si bond distances ranging from 3.06–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Ni–Si bond length is 2.49 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Ni atom. The Ni–Ni bond length is 2.67 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Nd and one Ni atom. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Nd atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to ten Nd atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Ni atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi 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 four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.02 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.94 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 Å. There are six 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 2.56 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to eight Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.76–2.92 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.69 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.79 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgSi2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe5SiAs by Materials Project

Fe5SiAs crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted tetrahedral geometry to one Fe and four As atoms. The Fe–Fe bond length is 2.52 Å. There are a spread of Fe–As bond distances ranging from 2.43–2.49 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to five Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.87 Å. Both Fe–Si bond lengths are 2.40 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Fe–As bond lengths. In the third Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.51–2.73 Å. Both Fe–Si bond lengths are 2.39 Å. There are one shorter (2.51 Å) and one longer (2.58 Å) Fe–As bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.75 Å. Both Fe–Si bond lengths are 2.39 Å. There are one shorter (2.50 Å) and one longer (2.57 Å) Fe–As bond lengths. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to six Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. Both Fe–Si bond lengths are 2.37 Å. There are one shorter (2.46 Å) and one longer (2.56 Å) Fe–As bond lengths. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, three Si, and one As atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.75 Å. There are two shorter (2.38 Å) and one longer (2.42 Å) Fe–Si bond lengths. The Fe–As bond length is 2.56 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to five Fe, two equivalent Si, and two As atoms. Both Fe–Fe bond lengths are 2.64 Å. Both Fe–Si bond lengths are 2.36 Å. There are one shorter (2.34 Å) and one longer (2.37 Å) Fe–As bond lengths. In the eighth Fe site, Fe is bonded in a 4-coordinate geometry to five Fe, three Si, and one As atom. There are one shorter (2.46 Å) and one longer (2.56 Å) Fe–Fe bond lengths. There are one shorter (2.36 Å) and two longer (2.37 Å) Fe–Si bond lengths. The Fe–As bond length is 2.35 Å. In the ninth Fe site, Fe is bonded in a 4-coordinate geometry to four Fe, two equivalent Si, and two As atoms. There are one shorter (2.45 Å) and one longer (2.58 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.39 Å. There are one shorter (2.35 Å) and one longer (2.42 Å) Fe–As bond lengths. In the tenth Fe site, Fe is bonded in a 4-coordinate geometry to four Fe, two equivalent Si, and two As atoms. Both Fe–Fe bond lengths are 2.58 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Fe–Si bond lengths. There are one shorter (2.35 Å) and one longer (2.41 Å) Fe–As bond lengths. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to six Fe and four As atoms. There are two shorter (2.50 Å) and one longer (2.67 Å) Fe–Fe bond lengths. There are a spread of Fe–As bond distances ranging from 2.49–2.92 Å. In the twelfth Fe site, Fe is bonded in a 3-coordinate geometry to five Fe and four As atoms. Both Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–As bond distances ranging from 2.48–2.95 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe, two equivalent Si, and two As atoms. There are two shorter (2.52 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.46 Å. There are one shorter (2.51 Å) and one longer (3.00 Å) Fe–As bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. There are one shorter (2.47 Å) and one longer (2.85 Å) Fe–Si bond lengths. There are one shorter (2.50 Å) and one longer (2.58 Å) Fe–As bond lengths. In the fifteenth Fe site, Fe is bonded in a 4-coordinate geometry to six Fe, one Si, and three As atoms. The Fe–Si bond length is 2.46 Å. There are two shorter (2.50 Å) and one longer (2.51 Å) Fe–As bond lengths. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to six Fe, three Si, and one As atom. There are a spread of Fe–Si bond distances ranging from 2.44–2.48 Å. The Fe–As bond length is 2.47 Å. In the seventeenth Fe site, Fe is bonded in a distorted single-bond geometry to two Fe, four Si, and one As atom. There are two shorter (2.67 Å) and two longer (2.69 Å) Fe–Si bond lengths. The Fe–As bond length is 2.45 Å. In the eighteenth Fe site, Fe is bonded in a 11-coordinate geometry to six Fe, four Si, and one As atom. There are a spread of Fe–Si bond distances ranging from 2.43–2.68 Å. The Fe–As bond length is 2.73 Å. In the nineteenth Fe site, Fe is bonded in a 1-coordinate geometry to six Fe, two equivalent Si, and three As atoms. Both Fe–Si bond lengths are 2.66 Å. There are one shorter (2.48 Å) and two longer (2.73 Å) Fe–As bond lengths. In the twentieth Fe site, Fe is bonded in a 1-coordinate geometry to one Fe, two equivalent Si, and three As atoms. Both Fe–Si bond lengths are 2.66 Å. There are a spread of Fe–As bond distances ranging from 2.46–2.75 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to eleven Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. There are five inequivalent As sites. In the first As site, As is bonded in a 10-coordinate geometry to ten Fe atoms. In the second As site, As is bonded in a 10-coordinate geometry to ten Fe atoms. In the third As site, As is bonded in a 11-coordinate geometry to eleven Fe atoms. In the fourth As site, As is bonded in a 11-coordinate geometry to eleven Fe atoms. In the fifth As site, As is bonded in a 10-coordinate geometry to eleven Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.71–2.97 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 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 2.74–3.11 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 2.79–3.06 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.02 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.12 Å. There are six 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 (2.46 Å) and one longer (2.59 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. There are one shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.46 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 2.52 Å. 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 2.52 Å. In the sixth 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 Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.03 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 2.71–2.90 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.13 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.04 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 2.68–2.96 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 2.75–3.09 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 2.71–3.02 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.02 Å. There are six 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 2.64 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.73 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.14 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 2.77–2.96 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.00 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.99 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.57 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.58 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.56 Å. In the fourth 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 2.38–2.55 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2Na6Zn4Si14O45 by Materials Project

K2Na6Zn4Si14O45 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.44 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.72 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–3.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one Zn, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Na, one Zn, and one Si atom. In the thirteenth O site, O is bonded to two equivalent Na, one Zn, and one Si atom to form corner-sharing ONa2ZnSi tetrahedra. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Na atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in a distorted L-shaped geometry to one K and one Na atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.08 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the fourth 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 2.80–3.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.38 Å) and one longer (2.50 Å) Si–Si bond lengths. In the second 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 2.43–2.93 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.78 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.50 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaMgSi2 by Materials Project

MgLaSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.79 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.16–3.30 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–Mg bond lengths are 2.79 Å. All Si–La bond lengths are 3.24 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–Mg bond lengths are 2.79 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Si–La bond lengths. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–La bond lengths are 3.24 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Si–La bond lengths. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 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 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.90 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 2.63–2.94 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 2.71–3.09 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 2.66–3.04 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 2.73–3.03 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 2.65–3.21 Å. In the eighth 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 2.68–3.13 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.37 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.37 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.36 Å. In the fifth Si site, Si is bonded to seven Mg atoms to form distorted corner-sharing SiMg7 pentagonal bipyramids. In the sixth 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 Mg4Si3 by Materials Project

Mg4Si3 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 to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–2.75 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 2.62–2.82 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 2.81–2.96 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 2.71–3.06 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.09 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form a mixture of distorted corner and edge-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–3.12 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 2.67–3.09 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.05 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.41 Å. 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 2.40 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. 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 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗