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DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.16 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 2.71–3.11 Å. In the third 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 2.69–3.21 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 2.76–3.04 Å. In the fifth 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 2.77–3.21 Å. In the sixth 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 2.67–3.16 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 2.41–2.60 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.58 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.60 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the monoclinic Pm 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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.89 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 2.77–3.04 Å. In the third Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.78–3.03 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.02 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 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 (2.44 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. Both Si–Si bond lengths are 2.38 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.47 Å) and two longer (2.86 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to three Mg and three Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.09 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Si atoms. There are one shorter (3.10 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.12 Å. In the fourth 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 2.80–3.05 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 a spread of Si–Si bond distances ranging from 2.40–2.55 Å. In the second 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 2.44–2.60 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.61 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.45 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 10-coordinate geometry to six 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.16 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.14 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 2.74–3.23 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.36 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 a spread of Si–Si bond distances ranging from 2.38–2.40 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 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 (2.41 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 four Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.44 Å. 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 2-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.64–3.21 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.19 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.97 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. There are one 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 2.55–2.73 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.73 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 2.62–2.78 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.69 Å) and one longer (2.75 Å) Si–Si bond lengths. 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 2.51 Å. 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 9-coordinate geometry to four Mg and five 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 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.07 Å. In the third 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. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.12 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 a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.53 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.48 Å. 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 P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. There are two shorter (2.78 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.87–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. Both Mg–Mg bond lengths are 2.78 Å. There are a spread of Mg–Si bond distances ranging from 2.91–3.01 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and ten Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.87–2.93 Å. In the fourth 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 2.90–3.02 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.64–2.81 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.78 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 2.50–2.81 Å. In the fourth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.79 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. The Si–Si bond length is 2.64 Å. In the sixth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Si–Si bond length is 2.60 Å. In the seventh Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. In the eighth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the second Mg site, Mg is bonded to twelve Si atoms to form a mixture of distorted edge and face-sharing MgSi12 cuboctahedra. 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 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.24 Å. In the fourth 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 2.76–2.97 Å. There are eight inequivalent Si sites. In the first 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 2.51–2.82 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.56 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.82 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.56 Å. 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 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 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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.02 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 2.71–2.91 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 2.71–3.15 Å. In the fourth 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 2.92–3.24 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 two shorter (2.40 Å) and two longer (2.78 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 two shorter (2.42 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and four Si atoms. There are two shorter (2.40 Å) and two longer (2.83 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.73 Å. In the sixth Si site, Si is bonded to two equivalent Mg and four Si atoms to form distorted edge-sharing SiMg2Si4 octahedra. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.49 Å. 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 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 11-coordinate geometry to one Mg and thirteen Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.17 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and ten Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.94 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.60 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are two shorter (2.51 Å) and two longer (2.62 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 2.56 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.82 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.66 Å. In the eighth Si site, Si is bonded in a 11-coordinate geometry to five Mg and six 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 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven 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 2.71–2.99 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. Both Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.09 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 2.48–2.68 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.60–2.68 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to three Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.94 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.88 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to three Mg and seven Si atoms. There are one shorter (2.76 Å) and one longer (2.81 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to four Mg and four Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six 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 2.85–3.00 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and nine Si atoms. Both Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.28 Å. In the third Mg site, Mg is bonded to seven Si atoms to form distorted face-sharing MgSi7 pentagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.84–3.15 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to three Mg and three Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. There are two shorter (2.39 Å) and one longer (2.40 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 two shorter (2.40 Å) and one longer (2.45 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 two shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the fifth Si site, Si is bonded to three Mg and three Si atoms to form distorted edge-sharing SiMg3Si3 octahedra. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three 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 P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.23 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 2.73–2.87 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 2.76–3.05 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.09 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to one Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.82 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.71 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.59 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. The Si–Si bond length is 2.57 Å. 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 K2MgFe(SiO3)8 by Materials Project

K2MgFe(SiO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with six KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.04–3.35 Å. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.04–3.26 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.30 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are one shorter (2.92 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–2.92 Å. In the second Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to two Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.19 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are one shorter (2.97 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.06 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.13 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.60 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 2.48–2.56 Å. In the third 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 2.45–2.62 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.61 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.

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 11-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and twelve Si atoms. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.08 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.99 Å. In the fourth 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 2.83–3.07 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 2.51–2.57 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.75 Å. In the third 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 2.50–2.77 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 2.67–2.73 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.56 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the eighth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Zirconium Disilicide-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 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 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 2.78–3.05 Å. In the fourth 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 2.78–3.04 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 2.49–2.64 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 2.48–2.63 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 2.48–2.63 Å. In the fourth 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 2.62–2.71 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are one shorter (2.68 Å) and one longer (2.70 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. Both Si–Si bond lengths are 2.49 Å. 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 10-coordinate geometry to four Mg and six 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 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.02 Å. In the second 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 2.76–2.95 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 2.72–3.05 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 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 2.56–2.59 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.61 Å. In the third Si site, Si is bonded in a distorted q6 geometry to five Mg and four Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.66 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to three equivalent Mg and six Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a distorted q6 geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗