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DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.21 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.92 Å. There are a spread of Mg–Si bond distances ranging from 2.94–3.11 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.95 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.01 Å. There are eight 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 2.59 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.51 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.63 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent 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 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.88 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 2.69–2.86 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.14 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 2.78–3.04 Å. In the fifth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.78 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.84 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.82 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 2.67–3.12 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 (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.43 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 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12S by Materials Project

Mg16Al12S crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five 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 a spread of Mg–Mg bond distances ranging from 3.01–3.26 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.16 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 3.06–3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.10 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, five Al, and one S atom. There are a spread of Mg–Al bond distances ranging from 3.01–3.20 Å. The Mg–S bond length is 2.58 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to three equivalent Mg, six equivalent Al, and one S atom. All Mg–Al bond lengths are 3.04 Å. The Mg–S bond length is 3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.08 Å. There are three 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 one shorter (2.67 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.80 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 (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. S is bonded in a distorted trigonal non-coplanar geometry to four Mg 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 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.72 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 2.73–2.94 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.75–2.85 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.13 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.83 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.84 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.91 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.02 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 2.49 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 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 2.41 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 (2.42 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to two Mg and three 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 distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.88 Å. In the second 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 2.84–3.27 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.19 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 2.62–3.01 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the sixth 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 2.77–3.25 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.06 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 2.63–2.94 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 (2.39 Å) and one longer (2.42 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 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.66 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.60 Å. 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 3-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent BiMg10Bi2 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent BiMg10Bi2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. All Mg–Bi bond lengths are 3.34 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent BiMg10Bi2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Bi bond lengths are 3.26 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with three equivalent BiMg10Bi2 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Bi atoms to form distorted BiMg10Bi2 cuboctahedra that share corners with six equivalent BiMg10Bi2 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent BiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Bi–Bi bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sc by Materials Project

Mg5Sc is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent ScMg10Sc2 cuboctahedra, edges with ten MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sc atoms to form MgMg8Sc4 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent ScMg10Sc2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. All Mg–Sc bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent ScMg10Sc2 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.20 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.16 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Sc bond lengths are 3.24 Å. Sc is bonded to ten Mg and two equivalent Sc atoms to form ScMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Sc–Sc bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the monoclinic P2 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 (2.74 Å) and one longer (2.75 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.78–3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.74–2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.82–2.98 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.10 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.82–2.99 Å. There are eight inequivalent Si sites. In the first 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 2.51–2.88 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.76 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.75 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.58 Å) and one longer (2.89 Å) Si–Si bond lengths. In the sixth 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 2.55–2.64 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and six Si atoms. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrYMg14O16 by Materials Project

SrMg14YO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to six O atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.39 Å) Sr–O bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.31 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.27 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.14–2.27 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.20–2.24 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.24 Å) and four longer (2.25 Å) Y–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to one Sr and five Mg atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.24 Å. In the third O site, O is bonded to one Sr and five Mg atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.20 Å) and two longer (2.24 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Sr and four Mg atoms to form OSr2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.22 Å) and two longer (2.24 Å) O–Mg bond lengths. In the ninth O site, O is bonded to one Sr and five Mg atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Mg bond length is 2.02 Å. In the tenth O site, O is bonded to one Sr and five Mg atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.02 Å) and two longer (2.20 Å) O–Mg bond lengths.

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 MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 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 one Mg and ten Si atoms. The Mg–Mg bond length is 3.23 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.25 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.12 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.19 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. The Mg–Mg bond length is 3.27 Å. 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 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.82 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 (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.48 Å) and two longer (2.58 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.46 Å. In the eighth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to three Mg and four 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 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the second 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 2.66–2.99 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 2.76–2.92 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.19 Å. In the fifth 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 2.77–3.23 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 2.76–3.02 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.08 Å. In the eighth 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 2.86–3.17 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 2.49 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 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.57 Å. 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.

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 five Si atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.83–3.04 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 2.69–2.90 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 2.67–3.02 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.23 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.20 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.89 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 2.67–3.11 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.89 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.55 Å) and one longer (2.91 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.59 Å) and one longer (2.88 Å) Si–Si bond lengths. 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 10-coordinate geometry to eight Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg11(Al2Cu)6 by Materials Project

Mg11(CuAl2)6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Mg bond lengths are 2.93 Å. All Mg–Al bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cu and six Al atoms. There are two shorter (2.91 Å) and two longer (2.98 Å) Mg–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.13 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to one Mg, three equivalent Cu, and six equivalent Al atoms. The Mg–Mg bond length is 3.26 Å. All Mg–Cu bond lengths are 2.76 Å. All Mg–Al bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and six equivalent Al atoms. The Mg–Mg bond length is 2.84 Å. All Mg–Al bond lengths are 3.00 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Al atoms. There are a spread of Cu–Al bond distances ranging from 2.43–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to five Mg, three equivalent Cu, and three equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to seven Mg and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMg5 by Materials Project

Mg5Eu is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six equivalent Mg atoms. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent Eu atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.27 Å. All Mg–Eu bond lengths are 3.73 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Eu atoms to form a mixture of distorted face and corner-sharing MgEu4Mg8 cuboctahedra. There are two shorter (2.98 Å) and four longer (3.23 Å) Mg–Mg bond lengths. All Mg–Eu bond lengths are 3.91 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Eu atoms to form a mixture of distorted face and corner-sharing MgEu2Mg10 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Eu bond lengths are 3.73 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Eu atoms. There are one shorter (3.47 Å) and two longer (3.53 Å) Mg–Mg bond lengths. There are two shorter (3.72 Å) and one longer (3.74 Å) Mg–Eu bond lengths. Eu is bonded in a 10-coordinate geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.01 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 2.68–3.06 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.74–3.02 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.97 Å. In the fifth Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.80 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.64–2.75 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 2.78–3.03 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.90 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 2.42 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 (2.46 Å) and one longer (2.60 Å) Si–Si bond lengths. 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 2.48 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to seven 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 8-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14SiO16 by Materials Project

Mg14YSiO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.08–2.31 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.18–2.20 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.18–2.20 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.14–2.25 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.26 Å) Y–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.30 Å) Si–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.19 Å. In the third O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.14 Å) and two longer (2.19 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to four Mg and two equivalent Si atoms to form OMg4Si2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.19 Å) and two longer (2.25 Å) O–Mg bond lengths. In the ninth O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Mg bond length is 2.08 Å. In the tenth O site, O is bonded to five Mg and one Si atom to form a mixture of corner and edge-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.08 Å) and two longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg10(SiO6)3 by Materials Project

Mg10(SiO6)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Mg–O bond distances ranging from 1.99–2.35 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mg–O bond distances ranging from 1.98–2.25 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–O bond distances ranging from 1.98–2.22 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of Mg–O bond distances ranging from 2.00–2.31 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent SiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to six O atoms to form SiO6 octahedra that share corners with two MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.81 Å) and two longer (1.89 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There is two shorter (1.66 Å) and two longer (1.68 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share a cornercorner with one OMg5Si octahedra, an edgeedge with one OMg5Si octahedra, and edges with six OMg4Si square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four Mg and one Si atom to form OMg4Si square pyramids that share corners with two equivalent OMg4Si square pyramids, edges with three OMg5Si octahedra, and edges with two OMg4Si square pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one Si atom. In the seventh O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share a cornercorner with one OMg5Si octahedra, an edgeedge with one OMg5Si octahedra, and edges with six OMg4Si square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to four Mg and one Si atom to form OMg4Si square pyramids that share corners with two equivalent OMg4Si square pyramids, edges with three OMg5Si octahedra, and edges with two OMg4Si square pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a trigonal planar geometry to three Mg atoms.

36 MATERIALS SCIENCE↗

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