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DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.00 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 2.64–2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.10 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 2.72–3.07 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.87 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 2.82–3.02 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 2.73–2.98 Å. In the eighth 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 2.78–2.91 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 2.78–2.97 Å. In the tenth 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 2.73–2.91 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 2.79–2.98 Å. In the twelfth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.82 Å) and one longer (2.92 Å) Mg–Si bond lengths. In the thirteenth 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 2.82–2.99 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.86 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 (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Si–Si bond lengths. 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 2.50 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and two 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 three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.06 Å. In the third 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 2.77–2.89 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.19 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to two Si atoms. There are one shorter (2.90 Å) and one longer (2.98 Å) Mg–Si bond lengths. 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 2.85–3.03 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 2.73–3.07 Å. In the eighth 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 2.76–2.87 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 2.79–2.93 Å. In the tenth 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 2.74–2.84 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 2.79–3.03 Å. In the twelfth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.82 Å) and one longer (3.02 Å) Mg–Si bond lengths. In the thirteenth Mg site, Mg is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.95 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 (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.49 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. There are one shorter (2.41 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six 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 Mg30AlVO32 by Materials Project

Mg30VAlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 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 2.11–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MgO6 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 2.11–2.16 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.15 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 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 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 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 AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.17 Å) and two longer (2.29 Å) V–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (2.01 Å) Al–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.14 Å) and one longer (2.26 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one V atom to form OMg5V octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.14 Å. In the fourth 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 0–1°. Both O–Mg bond lengths are 2.13 Å. In the fifth O site, O is bonded to five Mg and one V atom to form OMg5V octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.15 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Mg bond lengths are 2.13 Å. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O site, O is bonded to four equivalent Mg, one V, and one Al atom to form OMg4AlV octahedra that share corners with six OMg4AlV octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlV octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh 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 0–1°. In the twelfth 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 0–1°. All O–Mg bond lengths are 2.13 Å. In the thirteenth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth 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°. The O–Mg bond length is 2.12 Å. In the fifteenth 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 0–1°. The O–Mg bond length is 2.14 Å. In the sixteenth 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°. There are a spread of O–Mg bond distances ranging from 2.12–2.14 Å.

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 four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.02 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 2.74–3.02 Å. In the third 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 2.78–2.93 Å. In the fourth 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 2.77–3.04 Å. In the fifth Mg site, Mg is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Mg–Si bond lengths. 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 2.74–2.94 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.91 Å. In the ninth 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 2.73–2.93 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 2.72–2.84 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 2.87–2.95 Å. In the twelfth 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 2.76–3.09 Å. In the thirteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.89 Å. In the fourteenth Mg site, Mg is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.81 Å) and one longer (2.96 Å) Mg–Si bond lengths. 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 (2.40 Å) and one longer (2.44 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 (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 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 fifth Si site, Si is bonded in a 7-coordinate geometry to five 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 2.42 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. 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 Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.08 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.80–2.94 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the sixth Mg site, Mg is bonded to eight Mg and four Si atoms to form distorted edge-sharing MgMg8Si4 cuboctahedra. There are one shorter (2.98 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.94–3.11 Å. In the seventh 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 2.77–2.98 Å. In the eighth 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 2.70–2.95 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the fifth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the sixth Si site, Si is bonded in a 4-coordinate geometry to seven Mg 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 four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.23 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 2.71–3.30 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.07 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 2.84–3.24 Å. In the fifth Mg site, Mg is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.85 Å) and one longer (2.92 Å) Mg–Si bond lengths. 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 2.83–2.99 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 2.69–3.08 Å. In the eighth 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 2.75–2.80 Å. In the ninth 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 2.76–3.01 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 2.74–2.81 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 2.74–2.94 Å. In the twelfth 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 2.83–2.97 Å. In the thirteenth Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (2.87 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted water-like geometry to two Si atoms. There are one shorter (2.69 Å) and one longer (2.89 Å) Mg–Si bond lengths. 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 (2.43 Å) and one longer (2.46 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. Both Si–Si bond lengths are 2.56 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 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five 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. The Si–Si bond length is 2.45 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.16 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.94 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.01 Å. In the fourth 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 2.75–3.08 Å. In the fifth Mg site, Mg is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.88 Å) and one longer (3.07 Å) Mg–Si bond lengths. In the sixth 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 2.71–3.25 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 2.77–2.83 Å. In the eighth 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 2.85–3.15 Å. In the ninth 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 2.74–2.91 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 2.72–2.78 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 2.80–3.04 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the thirteenth Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (2.93 Å) and one longer (3.21 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted linear geometry to two Si atoms. There are one shorter (2.73 Å) and one longer (2.83 Å) Mg–Si bond lengths. 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 (2.41 Å) and one longer (2.44 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 (2.46 Å) and one longer (2.54 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five 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. The Si–Si bond length is 2.40 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg44Rh7 by Materials Project

Mg44Rh7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Rh atoms. Both Mg–Mg bond lengths are 3.10 Å. There are one shorter (2.66 Å) and one longer (2.93 Å) Mg–Rh bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent Rh atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.38 Å. Both Mg–Rh bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are six shorter (3.07 Å) and three longer (3.52 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Rh atoms. Both Mg–Rh bond lengths are 2.82 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent Rh atoms. Both Mg–Rh bond lengths are 3.10 Å. In the sixth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mg and three equivalent Rh atoms. All Mg–Rh bond lengths are 2.87 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Rh atom. The Mg–Rh bond length is 2.82 Å. In the eighth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Rh atoms. All Mg–Rh bond lengths are 2.87 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to two Rh atoms. There are one shorter (2.76 Å) and one longer (2.97 Å) Mg–Rh bond lengths. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Rh atoms. Both Mg–Rh bond lengths are 2.97 Å. In the eleventh Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Mg and three equivalent Rh atoms. All Mg–Rh bond lengths are 2.69 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing RhMg12 cuboctahedra. In the second Rh site, Rh is bonded to twelve Mg atoms to form a mixture of face and corner-sharing RhMg12 cuboctahedra. In the third Rh site, Rh is bonded to twelve Mg atoms to form corner-sharing RhMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg41 by Materials Project

Ce5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of face and corner-sharing MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.25 Å. Both Mg–Ce bond lengths are 3.72 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.54 Å. There are one shorter (3.51 Å) and one longer (3.75 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.48 Å. There are one shorter (3.68 Å) and one longer (3.71 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Ce atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.27 Å. There are a spread of Mg–Ce bond distances ranging from 3.51–3.98 Å. In the sixth Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. There are one shorter (3.73 Å) and one longer (3.81 Å) Mg–Ce bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of distorted face and corner-sharing MgCe2Mg10 cuboctahedra. The Mg–Mg bond length is 3.21 Å. There are one shorter (3.43 Å) and one longer (3.50 Å) Mg–Ce bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Ce atom. The Mg–Mg bond length is 2.88 Å. The Mg–Ce bond length is 3.68 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to sixteen Mg atoms. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twenty Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.35 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.19 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.24 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.00 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.08 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.92 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.06 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.16 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.09 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.74 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.73 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.55 Å) and one longer (2.59 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the ninth Si site, Si is bonded in a 1-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.49 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.40 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CuSi by Materials Project

Mg6CuSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.15 Å. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Si bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Si bond lengths are 3.01 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Cu2 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.95 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–Si bond lengths are 2.95 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. Cu is bonded in a 12-coordinate geometry to ten Mg atoms. Si is bonded in a 12-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.18 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and nine Si atoms. There are one shorter (3.23 Å) and one longer (3.33 Å) Mg–Mg bond lengths. 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 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.03 Å. In the fourth 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 2.78–3.21 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.02 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.82 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and ten Si atoms. There are one shorter (3.06 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.27 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.08 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.06 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.12 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.76 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.72 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.77 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 1-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are one shorter (2.49 Å) and one longer (2.90 Å) Si–Si bond lengths. In the eighth 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 2.60–2.66 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the tenth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.98 Å. In the second Mg site, Mg is bonded to one Mg and four Si atoms to form distorted MgMgSi4 tetrahedra that share corners with two equivalent MgMgSi5 square pyramids and corners with two equivalent MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.61–2.73 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.10 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.21 Å. In the fourth Mg site, Mg is bonded to one Mg and five Si atoms to form distorted MgMgSi5 square pyramids that share a cornercorner with one SiMgSi3 tetrahedra, corners with two equivalent MgMgSi4 tetrahedra, and edges with two equivalent MgMgSi5 square pyramids. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.87 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.08 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.06 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 2.90–3.12 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.59 Å. In the second Si site, Si is bonded to one Mg and three Si atoms to form distorted SiMgSi3 tetrahedra that share a cornercorner with one MgMgSi5 square pyramid. There are one shorter (2.38 Å) and two longer (2.41 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.53 Å. In the fourth 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 fifth 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 (2.47 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.40 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 (2.44 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.31 Å. In the tenth 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 2.44–2.53 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the thirteenth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Cd by Materials Project

Mg5Cd crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are three shorter (3.09 Å) and two longer (3.27 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. All Mg–Cd bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.28 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are two shorter (3.08 Å) and one longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.28 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with eighteen MgMg10Cd2 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are three shorter (3.09 Å) and one longer (3.30 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.09 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with fourteen MgMg9Cd3 cuboctahedra, faces with four equivalent CdMg12 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Cd bond lengths are 3.28 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg12 cuboctahedra, edges with twelve MgMg10Cd2 cuboctahedra, and faces with twenty MgMg10Cd2 cuboctahedra.

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 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.01 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and four Si atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–2.92 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.21 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.15 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.09 Å. In the sixth Mg site, Mg is bonded to seven Si atoms to form distorted face-sharing MgSi7 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.71–3.22 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.68–2.90 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to three Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.13 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.10 Å. In the tenth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.00 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.67 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 2.44 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.56 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.56 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.53 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.37 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.40 Å. In the tenth Si site, Si is bonded in a distorted q6 geometry to five Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg41 by Materials Project

La5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of distorted corner and face-sharing MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.24 Å. There are one shorter (3.42 Å) and one longer (3.50 Å) Mg–La bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.53 Å. There are one shorter (3.68 Å) and one longer (3.72 Å) Mg–La bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two La atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.54 Å. There are one shorter (3.51 Å) and one longer (3.74 Å) Mg–La bond lengths. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two La atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.11 Å. There are one shorter (3.74 Å) and one longer (3.80 Å) Mg–La bond lengths. In the fifth Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form a mixture of corner and face-sharing MgLa2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–La bond lengths are 3.73 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one La atom. The Mg–Mg bond length is 2.90 Å. The Mg–La bond length is 3.67 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three La atoms. Both Mg–Mg bond lengths are 3.27 Å. There are a spread of Mg–La bond distances ranging from 3.51–3.98 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to sixteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6MnC by Materials Project

Mg6MnC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mn, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.17 Å. Both Mg–Mn bond lengths are 2.93 Å. Both Mg–C bond lengths are 2.90 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form a mixture of distorted face and corner-sharing MgMg10Mn2 cuboctahedra. There are two shorter (3.07 Å) and one longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 2.87 Å. In the fifth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent C atoms. The Mg–Mg bond length is 3.17 Å. Both Mg–C bond lengths are 2.80 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–2.95 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mn, and two equivalent C atoms. Both Mg–Mg bond lengths are 2.95 Å. Both Mg–Mn bond lengths are 2.93 Å. Both Mg–C bond lengths are 2.90 Å. Mn is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a 2-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg11Ti25O60 by Materials Project

Mg11Ti25O60 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the eleventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are twenty-five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the sixth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the seventh Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the twenty-fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are sixty inequivalent O sites. In the first O site, O is bonded to two Mg and two Ti atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 trigonal pyramids. In the second O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the third O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the fourth O site, O is bonded to four Ti atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O is bonded to one Mg and three Ti atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the sixth O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the seventh O site, O is bonded to four Ti atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the eighth O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the ninth O site, O is bonded to one Mg and three Ti atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Ti atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Ti atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms.

36 MATERIALS SCIENCE↗