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Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 11-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.20 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.73 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 2.85–3.10 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.31 Å) and one longer (3.37 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.29 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.21 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 2.83–3.06 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. There are fourteen 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 one shorter (2.38 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.47 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.79 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.40 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 2.36 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to one Mg and five Si atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.54 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.37 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 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 11-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.67–2.94 Å. In the second Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.64–2.92 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 2.76–2.97 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.03 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.27 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. In the eighth 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 2.88–3.14 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.73 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.81 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and seven Si atoms. There are two shorter (2.69 Å) and one longer (2.93 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 one shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.55 Å) and two longer (2.58 Å) Si–Si bond lengths. 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 2.46 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and seven Si atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to three Mg and five Si atoms. There are one shorter (2.47 Å) and one longer (2.50 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 2.56 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.56 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 2.54 Å. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Ga by Materials Project

LiMg6Ga is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ga atoms to form LiMg10Ga2 cuboctahedra that share corners with six equivalent LiMg10Ga2 cuboctahedra, corners with twelve MgLi2Mg8Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.07–3.15 Å. Both Li–Ga bond lengths are 3.09 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. Both Mg–Ga bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with sixteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with six equivalent GaLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ga2 cuboctahedra. There are six shorter (3.10 Å) and one longer (3.12 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgMg10Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Ga2 cuboctahedra, and faces with twelve MgLi2Mg8Ga2 cuboctahedra. The Mg–Mg bond length is 3.10 Å. Both Mg–Ga bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent LiMg10Ga2 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent LiMg10Ga2 cuboctahedra, edges with four equivalent GaLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. Both Mg–Ga bond lengths are 3.09 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ga atoms to form distorted MgLi2Mg8Ga2 cuboctahedra that share corners with four equivalent GaLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ga2 cuboctahedra, edges with two equivalent GaLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with twelve MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra. Both Mg–Li bond lengths are 3.10 Å. There are a spread of Mg–Mg bond distances ranging from 3.09–3.13 Å. There are one shorter (3.09 Å) and one longer (3.14 Å) Mg–Ga bond lengths. Ga is bonded to two equivalent Li and ten Mg atoms to form GaLi2Mg10 cuboctahedra that share corners with six equivalent GaLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Ga2 cuboctahedra, edges with four equivalent LiMg10Ga2 cuboctahedra, edges with fourteen MgLi2Mg8Ga2 cuboctahedra, faces with two equivalent LiMg10Ga2 cuboctahedra, faces with two equivalent GaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi 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 Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and three longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 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 MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 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 eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. In the sixth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and six longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.25 Å. All Mg–Bi bond lengths are 3.25 Å. In the eighth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, and faces with twenty MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30AlO32 by Materials Project

Mg30HfAlO32 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 2.12–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. Hf is bonded to six O atoms to form HfO6 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 (2.22 Å) and two longer (2.40 Å) Hf–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent HfO6 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 (1.89 Å) and four longer (2.05 Å) Al–O bond length. There are fourteen 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 0–3°. There are two shorter (2.14 Å) and one longer (2.24 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.16 Å) and two longer (2.18 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 0–3°. 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 OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and two longer (2.15 Å) O–Mg bond lengths. 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 octahedra tilt angles range from 0–3°. In the ninth O site, O is bonded to four equivalent Mg, one Hf, and one Al atom to form distorted OHfMg4Al octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.13 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg30SiO32 by Materials Project

KMg30SiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 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 four shorter (2.36 Å) and two longer (2.51 Å) K–O bond lengths. 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 KO6 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 1.96–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 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 2.06–2.37 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 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 KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are four shorter (2.14 Å) and two longer (2.18 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 SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent KO6 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 (1.77 Å) and four longer (1.95 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.14 Å. In the fifth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.14 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 equivalent OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O site, O is bonded to one K, four equivalent Mg, and one Si atom to form distorted OKMg4Si octahedra that share corners with six OKMg4Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OKMg4Si octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OKMg4Si octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.11 Å) and two longer (2.17 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All O–Mg bond lengths are 2.15 Å. In the twelfth O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.13 Å) and two longer (2.18 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 2.13 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of O–Mg bond distances ranging from 2.13–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYMg30O32 by Materials Project

BaMg30YO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to six O atoms to form BaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.43 Å. 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 BaO6 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 1.94–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 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 (2.11 Å) and four longer (2.18 Å) Mg–O bond lengths. 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 a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BaO6 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 (1.93 Å) and four longer (2.24 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Mg–O bond distances ranging from 2.17–2.20 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 0–3°. There are two shorter (2.18 Å) and four longer (2.19 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.11–2.27 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.26 Å) Y–O bond lengths. There are fourteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to one Ba and five Mg atoms to form a mixture of corner and edge-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.13 Å. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth 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 0–5°. In the seventh 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 0–5°. There are two shorter (2.18 Å) and two longer (2.25 Å) O–Mg bond lengths. In the eighth O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Mg bond length is 1.94 Å. In the ninth O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 1.94–2.27 Å. In the tenth 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 0–2°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.11 Å) and two longer (2.18 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.27 Å. In the fourteenth O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.20 Å) and two longer (2.27 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30SiBiO32 by Materials Project

Mg30SiBiO32 is Caswellsilverite-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 SiO6 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 2.12–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BiO6 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 1.92–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.17 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.22 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.20 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 SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are two shorter (2.10 Å) and four longer (2.20 Å) Mg–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent BiO6 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 (1.65 Å) and four longer (2.02 Å) Si–O bond length. Bi is bonded to six O atoms to form distorted BiO6 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 four shorter (2.37 Å) and two longer (2.75 Å) Bi–O bond lengths. There are fourteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.20 Å) and one longer (2.27 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Bi atom to form distorted OMg5Bi octahedra that share corners with six OMg5Si octahedra and edges with ten OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.19 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.20 Å. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si 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 (2.19 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with eleven OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O site, O is bonded in a 1-coordinate geometry to four equivalent Mg, one Si, and one Bi atom. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve OMg5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.13 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.13 Å) and two longer (2.19 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHfMg30O32 by Materials Project

BaMg30HfO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to six O atoms to form BaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.43 Å) and four longer (2.44 Å) Ba–O bond lengths. 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 BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 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 1.93–2.23 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BaO6 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 (1.92 Å) and four longer (2.24 Å) Mg–O bond lengths. 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 a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.22 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.15–2.23 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 1–3°. There are four shorter (2.18 Å) and two longer (2.19 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.19 Å) Hf–O bond lengths. There are fourteen inequivalent O sites. In the first O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.13 Å. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to one Ba and five Mg atoms to form a mixture of corner and edge-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to one Ba and five Mg atoms to form a mixture of corner and edge-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.23 Å) and two longer (2.25 Å) O–Mg bond lengths. In the eighth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.18 Å. In the ninth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.15–2.22 Å. In the tenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.19 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.22 Å. In the fourteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.15 Å) and two longer (2.22 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlCdO32 by Materials Project

Mg30CdAlO32 is Molybdenum Carbide MAX Phase-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 2.10–2.23 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 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 1.99–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.14 Å) and four longer (2.15 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.14 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 CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. Cd is bonded to six O atoms to form CdO6 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 (2.30 Å) and two longer (2.43 Å) Cd–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent CdO6 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 (1.86 Å) and four longer (2.06 Å) Al–O bond length. There are fourteen 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 0–3°. There are two shorter (2.14 Å) and one longer (2.23 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. 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 0–3°. Both O–Mg bond lengths are 2.15 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.15 Å) and two longer (2.17 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 0–3°. There are two shorter (2.14 Å) and two longer (2.15 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 equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O site, O is bonded to four equivalent Mg, one Cd, and one Al atom to form distorted OMg4AlCd octahedra that share corners with six OMg4AlCd octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlCd octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4AlCd octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.13 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 2.13–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg30AlO32 by Materials Project

BaMg30AlO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to six O atoms to form BaO6 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 (2.42 Å) and two longer (2.49 Å) Ba–O bond lengths. 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 2.08–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.23 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.19 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 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 1–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.19 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent BaO6 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 (1.82 Å) and four longer (2.09 Å) Al–O bond length. There are fourteen 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 0–3°. There are two shorter (2.11 Å) and one longer (2.26 Å) O–Mg bond lengths. In the second O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. 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 0–3°. Both O–Mg bond lengths are 2.15 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.16 Å. In the fifth O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.22 Å) and two longer (2.25 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 0–3°. There are two shorter (2.15 Å) and two longer (2.17 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 OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. 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 octahedra tilt angles range from 1–6°. In the ninth O site, O is bonded to one Ba, four equivalent Mg, and one Al atom to form distorted OBaMg4Al octahedra that share corners with six OBaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg4Al octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.17 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.15 Å) and three longer (2.17 Å) O–Mg bond lengths.

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 11-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.12 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 (3.18 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.68–2.86 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 2.77–3.08 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Mg and eight Si atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.09 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.85 Å. In the seventh 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 2.78–3.18 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.97 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.44 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.50 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.65 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. Both Si–Si bond lengths are 2.38 Å. 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 2.41 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.53 Å. In the eighth 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 2.49–2.53 Å. In the ninth 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 two longer (2.56 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 6-coordinate geometry to one Mg and four Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.78 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg29Ir4 by Materials Project

Mg29Ir4 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 distorted single-bond geometry to two equivalent Mg and one Ir atom. Both Mg–Mg bond lengths are 3.19 Å. The Mg–Ir bond length is 2.82 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.69 Å) and one longer (2.89 Å) Mg–Ir bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Ir atom. The Mg–Mg bond length is 2.97 Å. The Mg–Ir bond length is 2.77 Å. In the sixth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.83 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to one Ir atom. The Mg–Ir bond length is 2.89 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. The Mg–Mg bond length is 2.96 Å. In the ninth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the eleventh Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of corner and face-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg16Cu5 by Materials Project

Y5Cu5Mg16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.81 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.81 Å. In the third Mg site, Mg is bonded in a water-like geometry to one Mg and two equivalent Cu atoms. The Mg–Mg bond length is 3.22 Å. Both Mg–Cu bond lengths are 2.71 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. There are two shorter (3.19 Å) and one longer (3.28 Å) Mg–Mg bond lengths. The Mg–Cu bond length is 2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.75–2.85 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted face-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Y bond length is 3.78 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.78 Å. In the ninth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.99 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to one Mg and four Cu atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.98 Å) and four longer (3.01 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.10 Å. In the second 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 2.79–3.05 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 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 2.85–2.98 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. In the sixth 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 2.81–3.02 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.08 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.23 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.55 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.64 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.67 Å. 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 2.41–2.56 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.66 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.56 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.67 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.54 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg29Pd4 by Materials Project

Mg29Pd4 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 distorted single-bond geometry to two equivalent Mg and one Pd atom. Both Mg–Mg bond lengths are 3.21 Å. The Mg–Pd bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to one Pd atom. The Mg–Pd bond length is 2.94 Å. In the fifth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. All Mg–Mg bond lengths are 2.95 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.74 Å) and one longer (2.97 Å) Mg–Pd bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.80 Å) and one longer (2.99 Å) Mg–Pd bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. All Mg–Mg bond lengths are 2.96 Å. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Pd atom. The Mg–Pd bond length is 2.88 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.86 Å. In the eleventh Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.73 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Pd site, Pd is bonded to twelve Mg atoms to form corner-sharing PdMg12 cuboctahedra. In the third Pd site, Pd is bonded to twelve Mg atoms to form a mixture of face and corner-sharing PdMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Mg25 by Materials Project

Mg25Y4 is alpha-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. There are three shorter (3.20 Å) and six longer (3.43 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.58 Å. In the second Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.39 Å. The Mg–Y bond length is 3.20 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.39 Å. The Mg–Y bond length is 3.68 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.39 Å. There are one shorter (3.22 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are one shorter (2.86 Å) and two longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.46–3.57 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. Both Mg–Mg bond lengths are 3.04 Å. There are two shorter (3.46 Å) and one longer (3.47 Å) Mg–Y bond lengths. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are one shorter (2.87 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are two shorter (3.45 Å) and one longer (3.57 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to thirteen Mg and three equivalent Y atoms. All Y–Y bond lengths are 3.64 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom.

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 12-coordinate geometry to one Mg and eleven Si atoms. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.21 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.74 Å. In the third 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 2.69–3.06 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.35 Å) and one longer (3.41 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.22 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.26 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 2.65–3.04 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 2.82–3.02 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.19 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.52 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.51 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.37 Å. In the fourth Si site, Si is bonded to four Si atoms to form distorted edge-sharing SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.35 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. Both Si–Si bond lengths are 2.38 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the seventh Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.36 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eighth 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 2.43–2.51 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.55 Å. In the tenth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with two equivalent SiMg3Si3 octahedra and an edgeedge with one SiSi4 tetrahedra. The corner-sharing octahedral tilt angles are 87°. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.39 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 2-coordinate geometry to four Mg and two Si atoms.

36 MATERIALS SCIENCE↗