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DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.88 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.27 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.19 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.01 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.25 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.06 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.94 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.66 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.60 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 3-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Si7Ru12 by Materials Project

U2Ru12Si7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 4-coordinate geometry to eleven Ru and four Si atoms. There are a spread of U–Ru bond distances ranging from 2.68–3.29 Å. There are two shorter (2.95 Å) and two longer (3.19 Å) U–Si bond lengths. In the second U site, U is bonded in a 8-coordinate geometry to eleven Ru and four Si atoms. There are a spread of U–Ru bond distances ranging from 2.84–3.45 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) U–Si bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to two equivalent U, six Ru, and five Si atoms. There are a spread of Ru–Ru bond distances ranging from 2.75–2.95 Å. There are a spread of Ru–Si bond distances ranging from 2.46–2.65 Å. In the second Ru site, Ru is bonded in a 6-coordinate geometry to one U and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.34–2.56 Å. In the third Ru site, Ru is bonded in a 5-coordinate geometry to two equivalent U and three Si atoms. There are one shorter (2.35 Å) and two longer (2.55 Å) Ru–Si bond lengths. In the fourth Ru site, Ru is bonded in a 6-coordinate geometry to three equivalent U and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.54 Å. In the fifth Ru site, Ru is bonded in a 6-coordinate geometry to two equivalent U and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.35–2.58 Å. In the sixth Ru site, Ru is bonded in a 4-coordinate geometry to two U and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.44–2.52 Å. In the seventh Ru site, Ru is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.42–2.56 Å. In the eighth Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent U, one Ru, and three Si atoms. There are one shorter (2.55 Å) and two longer (2.64 Å) Ru–Si bond lengths. In the ninth Ru site, Ru is bonded in a 5-coordinate geometry to two U and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.43–2.62 Å. In the tenth Ru site, Ru is bonded in a 8-coordinate geometry to one U and six Si atoms. There are a spread of Ru–Si bond distances ranging from 2.47–2.66 Å. In the eleventh Ru site, Ru is bonded in a 7-coordinate geometry to two equivalent U, one Ru, and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.51–2.82 Å. In the twelfth Ru site, Ru is bonded in a 6-coordinate geometry to one U, two equivalent Ru, and six Si atoms. There are a spread of Ru–Si bond distances ranging from 2.43–2.65 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Ru atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to two equivalent U and eight Ru atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent U and seven Ru atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Ru atoms. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two equivalent U and seven Ru atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two equivalent U and seven Ru atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.14 Å. In the second 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 2.83–3.21 Å. In the third 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 2.75–3.03 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 2.84–3.01 Å. There are eight 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 2.39–2.53 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. Both Si–Si bond lengths are 2.40 Å. In the third 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 2.41–2.46 Å. In the fourth Si site, Si is bonded to three Mg and three Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. There are two shorter (2.41 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 three Mg and four Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. The Si–Si bond length is 2.39 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.03 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 2.87–2.98 Å. In the third Mg site, Mg is bonded to eight Si atoms to form distorted edge-sharing MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.78–3.02 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent 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 distorted hexagonal planar geometry to two equivalent Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share corners with three SiMg3Si3 octahedra and edges with two equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 23–116°. There are a spread of Mg–Si bond distances ranging from 2.80–2.97 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.04 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 2.70–3.21 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.93 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.37 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share a cornercorner with one MgSi6 octahedra, corners with four equivalent SiMg3Si3 octahedra, and edges with two equivalent SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 62–116°. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with two equivalent MgSi6 octahedra, corners with four equivalent SiMg3Si3 octahedra, and edges with two equivalent SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 23–81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.22 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.38 Å) and one longer (2.45 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 2.38–2.51 Å. In the third 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 2.38–2.43 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.38 Å. In the fifth 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 (2.43 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.23 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.08 Å. There are eight inequivalent Si sites. In the first 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 2.45–2.84 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.59 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.89 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.83 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.54 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to three Mg and seven Si atoms. In the eighth 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 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 four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 Å. In the second 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 2.80–3.14 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.18 Å. In the fourth 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 2.82–3.06 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.51 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 2.41–2.58 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.62 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.51 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.99 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.92 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.19 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.23 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.02 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.08 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.17 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.65–2.95 Å. In the second 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 2.72–2.94 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.15 Å. In the fourth 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 2.76–3.21 Å. There are eight 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 2.48–2.72 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.50 Å) and one longer (2.54 Å) Si–Si bond lengths. In the third 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 2.48–2.64 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.51 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.47 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.10 Å. In the second 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 2.71–3.07 Å. In the third Mg site, Mg is bonded to six Si atoms to form distorted MgSi6 octahedra that share edges with four SiMg3Si4 hexagonal pyramids and edges with two equivalent MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.89–2.98 Å. In the fourth 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 2.72–3.06 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one SiMg3Si4 hexagonal pyramid, edges with two equivalent SiMg3Si4 hexagonal pyramids, and edges with two equivalent MgSi6 octahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.41 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 2.39–2.42 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one SiMg3Si4 hexagonal pyramid, edges with two equivalent SiMg3Si4 hexagonal pyramids, and edges with two equivalent MgSi6 octahedra. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si 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 four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten 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 2.81–3.24 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.23 Å. In the fourth 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 2.68–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.44 Å) and one longer (2.51 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 a spread of Si–Si bond distances ranging from 2.44–2.60 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 2.40–2.53 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.46 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.00 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.23 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 2.68–2.90 Å. In the fourth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.16 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.00 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.25 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 2.68–3.14 Å. In the eighth 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 2.71–3.01 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗
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 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.25 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 2.64–3.22 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 2.68–2.84 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.17 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 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 2.73–2.87 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.98 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.95 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.51 Å. 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 (2.52 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.64 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.52 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.99 Å. In the second Mg site, Mg is bonded to eight Si atoms to form MgSi8 hexagonal bipyramids that share corners with two equivalent MgSi5 tetrahedra and edges with eight MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.87–3.08 Å. In the third Mg site, Mg is bonded to eight Si atoms to form distorted edge-sharing MgSi8 hexagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the fourth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share corners with two equivalent MgSi8 hexagonal bipyramids and corners with four equivalent MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent 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 2.42 Å. In the seventh Si site, Si is bonded in a distorted hexagonal planar geometry to two equivalent Mg and four Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.14 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 2.76–3.17 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.93 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.15 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.82 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 2.82–2.92 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.11 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.10 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.67 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.57 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.18 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.93 Å. In the third 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 2.82–3.02 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.18 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.44 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are two shorter (2.34 Å) and one longer (2.60 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a distorted hexagonal planar geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.54 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.42 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu5(Co2Si7)2 by Materials Project

Lu5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.86–3.06 Å. In the second Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Lu–Si bond distances ranging from 2.85–3.06 Å. In the third Lu3+ site, Lu3+ is bonded to twelve Si+1.71- atoms to form LuSi12 cuboctahedra that share corners with four equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Lu–Si bond distances ranging from 2.87–3.02 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent LuSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent LuSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.48 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.28–2.30 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 1-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Lu3+ and two Si+1.71- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Lu3+, one Co+2.25+, and two Si+1.71- atoms. The Si–Si bond length is 2.40 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Lu3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.57 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Lu3+, two Co+2.25+, and three Si+1.71- atoms.

36 MATERIALS SCIENCE↗