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DOE OSTI2020

Materials Data on Mg16Al12Hg by Materials Project

Mg16HgAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Hg, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.12 Å. The Mg–Hg bond length is 3.45 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.16 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Hg, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.37 Å. The Mg–Hg bond length is 3.03 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.18 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.12–3.28 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Hg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.26 Å. The Mg–Hg bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.18 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.25 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, one Hg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. The Mg–Hg bond length is 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.21 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Hg, and five Al atoms. The Mg–Mg bond length is 3.17 Å. The Mg–Hg bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.21 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.91–3.14 Å. Hg is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.86 Å) and two longer (2.97 Å) Hg–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Hg, and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.74 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Hg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.79 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.69 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Ga by Materials Project

Mg16GaAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.14 Å. The Mg–Ga bond length is 3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. The Mg–Ga bond length is 2.99 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.22 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.20 Å. The Mg–Ga bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. The Mg–Ga bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.14 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and five Al atoms. The Mg–Mg bond length is 3.15 Å. The Mg–Ga bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.13 Å. Ga is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.80 Å) and two longer (2.88 Å) Ga–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.72 Å) and two longer (2.75 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. There are one shorter (2.69 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Sn by Materials Project

Mg16Al12Sn is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, six Al, and one Sn atom. There are two shorter (3.07 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.08–3.10 Å. The Mg–Sn bond length is 3.10 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are one shorter (3.13 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.24 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, six Al, and one Sn atom. All Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.12 Å. The Mg–Sn bond length is 3.45 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. The Mg–Sn bond length is 3.16 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.22 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. There are two shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.24 Å. The Mg–Sn bond length is 3.12 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. The Mg–Mg bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.21 Å. The Mg–Sn bond length is 3.13 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.92–3.12 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Sn atom. Both Al–Al bond lengths are 2.72 Å. The Al–Sn bond length is 2.92 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.75 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Sn atom. There are one shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–Sn bond length is 3.02 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. Sn is bonded in a 10-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Br by Materials Project

Mg16Al12Br crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.12 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three Mg, six Al, and one Br atom. There are two shorter (3.10 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are four shorter (3.07 Å) and two longer (3.11 Å) Mg–Al bond lengths. The Mg–Br bond length is 3.01 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.15 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.33 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, four Al, and one Br atom. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.95–2.99 Å. The Mg–Br bond length is 2.90 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.33 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to three Mg, five Al, and one Br atom. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.20 Å. The Mg–Br bond length is 3.33 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are one shorter (3.06 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.00–3.32 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, five Al, and one Br atom. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.26 Å. The Mg–Br bond length is 3.08 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.13 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Br atom. Both Al–Al bond lengths are 2.72 Å. The Al–Br bond length is 3.11 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.75 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.84 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the seventh Al site, Al is bonded in a distorted q6 geometry to seven Mg and three Al atoms. The Al–Al bond length is 2.77 Å. Br is bonded in a 5-coordinate geometry to seven Mg and one Al atom.

36 MATERIALS SCIENCE↗
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 4-coordinate geometry to two equivalent Mg and four Si atoms. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.70–2.98 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.33 Å. The Mg–Si bond length is 3.17 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.78 Å) and one longer (2.92 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.87 Å) and one longer (3.08 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.00 Å) and one longer (3.01 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.85–2.93 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the seventh 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 2.99–3.03 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Si atoms. Both Mg–Si bond lengths are 2.85 Å. In the ninth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Si atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) Mg–Si bond lengths. In the tenth Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and two Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.17 Å. There are one shorter (2.93 Å) and one longer (3.14 Å) Mg–Si bond lengths. In the eleventh 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 2.95–3.10 Å. In the twelfth 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 2.74–2.78 Å. In the thirteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and three Si atoms. There are one shorter (2.69 Å) and two longer (3.12 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.84 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.50 Å) and one longer (2.52 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. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent 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 in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30BO31 by Materials Project

Mg30HfBO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.97–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the third Mg site, Mg is bonded to one B and five O atoms to form a mixture of distorted corner and edge-sharing MgBO5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Mg–B bond length is 2.35 Å. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgBO5 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. 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 HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.04–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the ninth Mg site, Mg is bonded to one B and five O atoms to form MgBO5 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Mg–B bond length is 2.23 Å. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the thirteenth Mg site, Mg is bonded to one B and five O atoms to form a mixture of corner and edge-sharing MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Mg–B bond length is 2.26 Å. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hf–O bond distances ranging from 2.03–2.14 Å. B is bonded to five Mg atoms to form BMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent BMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent BMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OHfMg5 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OHfMg4 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, an edgeedge with one BMg5 square pyramid, and edges with two OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the tenth O site, O is bonded to four Mg and one Hf atom to form OHfMg4 square pyramids that share corners with four OMg6 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OMg5 square pyramids, and edges with eight OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4 square pyramids, edges with ten OHfMg5 octahedra, an edgeedge with one BMg5 square pyramid, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OHfMg5 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OHfMg5 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, an edgeedge with one BMg5 square pyramid, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

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 two Mg and six Si atoms. There are one shorter (3.04 Å) and one longer (3.28 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–2.99 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are one shorter (2.83 Å) and two longer (2.94 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.20 Å. In the fifth 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 2.68–2.94 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.12 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 2.94 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (2.88 Å) and one longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the tenth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.05 Å. There are eighteen inequivalent Si sites. In the first 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 2.52–2.75 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.70 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.75 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 (2.51 Å) and two longer (2.52 Å) Si–Si bond lengths. 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 2.56–2.84 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 2.40–2.77 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.56 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.93 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.84 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the thirteenth Si site, Si is bonded in a 2-coordinate geometry to four Mg and five Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 1-coordinate geometry to two 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 6-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIr by Materials Project

MgIr is beta Uranium-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg and seven Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.32 Å. There are a spread of Mg–Ir bond distances ranging from 2.80–3.36 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.10 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.70–2.98 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to two Mg and seven Ir atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Ir bond distances ranging from 2.69–3.07 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.59–3.02 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and eleven Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.06 Å. There are a spread of Mg–Ir bond distances ranging from 2.89–3.24 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Mg and twelve Ir atoms. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Ir bond distances ranging from 2.91–3.17 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to two Mg and seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.81–2.94 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.83–2.98 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.70–3.17 Å. In the eleventh Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and eleven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.97–3.31 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.62–2.87 Å. There are thirteen inequivalent Ir sites. In the first Ir site, Ir is bonded to seven Mg and five Ir atoms to form distorted IrMg7Ir5 cuboctahedra that share corners with five IrMg7Ir5 cuboctahedra, edges with five IrMg8Ir4 cuboctahedra, and faces with thirteen IrMg8Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.53–2.67 Å. In the second Ir site, Ir is bonded to eight Mg and four Ir atoms to form distorted IrMg8Ir4 cuboctahedra that share corners with eight IrMg8Ir4 cuboctahedra, edges with five IrMg7Ir5 cuboctahedra, and faces with eleven IrMg8Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.47–2.67 Å. In the third Ir site, Ir is bonded to seven Mg and five Ir atoms to form distorted IrMg7Ir5 cuboctahedra that share corners with eight IrMg8Ir4 cuboctahedra, an edgeedge with one IrMg7Ir5 cuboctahedra, and faces with eleven IrMg8Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.55–2.67 Å. In the fourth Ir site, Ir is bonded to eight Mg and four Ir atoms to form distorted IrMg8Ir4 cuboctahedra that share corners with nine IrMg7Ir5 cuboctahedra, edges with two IrMg7Ir5 cuboctahedra, and faces with nine IrMg8Ir4 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.65 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded in a 11-coordinate geometry to eight Mg and three Ir atoms. The Ir–Ir bond length is 2.49 Å. In the sixth Ir site, Ir is bonded in a 1-coordinate geometry to nine Mg and three Ir atoms. The Ir–Ir bond length is 2.47 Å. In the seventh Ir site, Ir is bonded to eight Mg and four Ir atoms to form distorted IrMg8Ir4 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, an edgeedge with one IrMg8Ir4 cuboctahedra, and faces with twelve IrMg8Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.64 Å. In the eighth Ir site, Ir is bonded in a 9-coordinate geometry to eight Mg and one Ir atom. In the ninth Ir site, Ir is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ir atoms. Both Ir–Ir bond lengths are 2.59 Å. In the tenth Ir site, Ir is bonded to seven Mg and five Ir atoms to form distorted IrMg7Ir5 cuboctahedra that share corners with eight IrMg8Ir4 cuboctahedra, edges with two IrMg7Ir5 cuboctahedra, and faces with eleven IrMg8Ir4 cuboctahedra. The Ir–Ir bond length is 2.67 Å. In the eleventh Ir site, Ir is bonded to eight Mg and four Ir atoms to form a mixture of distorted edge, corner, and face-sharing IrMg8Ir4 cuboctahedra. The Ir–Ir bond length is 2.48 Å. In the twelfth Ir site, Ir is bonded in a 12-coordinate geometry to nine Mg and three Ir atoms. In the thirteenth Ir site, Ir is bonded to eight Mg and four Ir atoms to form a mixture of distorted corner and face-sharing IrMg8Ir4 cuboctahedra.

36 MATERIALS SCIENCE↗
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 distorted water-like geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.23 Å. In the second 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 2.74–3.13 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Si atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. The Mg–Si bond length is 2.80 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.10 Å. In the fifth 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 2.71–2.83 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.40 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.30 Å. There are two shorter (2.93 Å) and one longer (3.16 Å) Mg–Si bond lengths. In the ninth 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 2.78–3.07 Å. In the tenth 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 2.81–2.96 Å. In the eleventh 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 2.72–3.15 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the thirteenth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.24 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.94 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.55 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 2.56 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.55 Å) and one longer (2.59 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. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.58 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight 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 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.70–2.93 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.20 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.02 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.19 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.64–3.15 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.21 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and eleven Si atoms. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.26 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.77 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.83 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.74 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.62 Å) and two longer (2.68 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.71 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.53 Å. In the ninth Si site, Si is bonded in a distorted hexagonal bipyramidal geometry to five Mg and three Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.60 Å. In the twelfth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.46 Å. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 3-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (3.08 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.12 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.14 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and five Si atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.09 Å. In the fourth 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 2.81–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to seven Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.34 Å. There are a spread of Mg–Si bond distances ranging from 2.92–3.23 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.17 Å. In the eighth 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 2.80–3.00 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 2.76–2.90 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.83 Å. In the eleventh 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 2.76–2.87 Å. In the twelfth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.25 Å. In the thirteenth 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 2.73–3.22 Å. In the fourteenth 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 2.69–2.94 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 (2.39 Å) and one longer (2.54 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 2.57 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.48 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. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the eighth Si site, Si is bonded in a 1-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12F by Materials Project

Mg16Al12F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, four Al, and one F atom. Both Mg–Mg bond lengths are 3.02 Å. There are two shorter (2.92 Å) and two longer (2.96 Å) Mg–Al bond lengths. The Mg–F bond length is 2.05 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to three Mg and twelve Al atoms. There are one shorter (3.15 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.38 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.21 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 2.98 Å. There are four shorter (3.02 Å) and two longer (3.20 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a single-bond geometry to five Mg, four Al, and one F atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.09 Å. The Mg–F bond length is 2.15 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.32 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.15 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to six Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.14 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.00–3.19 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.10 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.99–3.13 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to five Mg, three Al, and one F atom. There are two shorter (2.69 Å) and one longer (2.72 Å) Al–Al bond lengths. The Al–F bond length is 2.46 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.81 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.72 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. The Al–Al bond length is 2.79 Å. F is bonded in a 3-coordinate geometry to three Mg and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12H by Materials Project

Mg16Al12H crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, four Al, and one H atom. Both Mg–Mg bond lengths are 3.08 Å. There are two shorter (2.91 Å) and two longer (3.06 Å) Mg–Al bond lengths. The Mg–H bond length is 1.97 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.35 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.14 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, four Al, and one H atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. The Mg–H bond length is 2.19 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.28 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.09 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and five Al atoms. There are two shorter (3.13 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.88–3.14 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.01–3.16 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.96–3.13 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a single-bond geometry to five Mg, three Al, and one H atom. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. The Al–H bond length is 1.89 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.75 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.75 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. In the seventh Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. The Al–Al bond length is 2.75 Å. H is bonded in a tetrahedral geometry to three Mg and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.37 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.29 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.21 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.19 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.25 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.00 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and ten Si atoms. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.19 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and four Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.75–2.89 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.05 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–3.08 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.60 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.63 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.95 Å) Si–Si bond lengths. 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 2.44–2.79 Å. In the sixth 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 2.48–2.67 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.46 Å) and one longer (2.82 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. 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. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mg4Al3)4 by Materials Project

Li(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Li–Mg bond distances ranging from 2.98–3.14 Å. There are a spread of Li–Al bond distances ranging from 2.87–3.22 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.18 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Li, three Mg, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.13 Å) and one longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.18–3.22 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.03 Å. There are four shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.12 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to one Li, six Mg, and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.76 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.75 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Li, seven Mg, and three Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Mg4Al3)4 by Materials Project

Na(Mg4Al3)4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Na–Mg bond distances ranging from 3.09–3.64 Å. There are a spread of Na–Al bond distances ranging from 3.01–3.18 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.18 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.22 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to one Na, three Mg, and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to one Na, four Mg, and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Na, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.25 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Na, six Mg, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.22 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.20 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to one Na, six Mg, and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.95–3.18 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to one Na, seven Mg, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.78 Å. In the fourth Al site, Al is bonded in a distorted q6 geometry to one Na, seven Mg, and three Al atoms. There are one shorter (2.69 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.77 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Na, seven Mg, and three Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al13 by Materials Project

Mg16Al13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.17 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.22 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.14 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and seven Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.13 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. The Mg–Mg bond length is 2.99 Å. There are two shorter (3.05 Å) and four longer (3.11 Å) Mg–Al bond lengths. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.13 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.77 Å. In the second Al site, Al is bonded in a distorted q6 geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to seven Mg and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.75 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al 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 four Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.30 Å. There are a spread of Mg–Si bond distances ranging from 2.68–3.24 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.23 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.25 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.20 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to two Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.01 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.12 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and eleven Si atoms. There are one shorter (3.21 Å) and one longer (3.32 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.20 Å. In the ninth 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 2.76–3.16 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.81 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.85 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.75 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.63 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to three Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.98 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 3-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.95 Å. In the eighth 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 2.53–2.64 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.68 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 2.64 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.61 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 five Mg and four Si atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.73 Å. 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 2-coordinate geometry to three Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.67 Å. In the eighteenth Si site, Si is bonded in a 5-coordinate geometry to six Mg and five Si atoms.

36 MATERIALS SCIENCE↗