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DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to three equivalent Mg and seven Si atoms. There are one shorter (3.17 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first 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 2.69–3.15 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 2.75–2.99 Å. In the third 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 2.81–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.38 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. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.29 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.09 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.67 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and four 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 nine Mg and one Si atom. The Si–Si bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi 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 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.00 Å. 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 12-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.02 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.94 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 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 2.56 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to eight Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.76–2.92 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.69 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.79 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.56 Å. 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 MgSi by Materials Project

MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.73–2.96 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 2.74–3.10 Å. In the third 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 2.73–3.20 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 2.81–3.08 Å. In the fifth 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 2.74–3.19 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 2.72–3.09 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 2.75–3.09 Å. In the eighth 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 2.73–2.95 Å. In the ninth 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 2.73–3.21 Å. In the tenth 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 2.75–3.18 Å. In the eleventh 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 2.81–3.07 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. There are twelve 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 (2.60 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.60 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. 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 2.47 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 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 seven Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing MgMg4Si8 cuboctahedra. All Mg–Mg bond lengths are 2.91 Å. All Mg–Si bond lengths are 2.90 Å. Si is bonded in a 12-coordinate geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi(HO)6 by Materials Project

MgSi(HO)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Si–O bond distances ranging from 1.80–1.84 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three 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 2.71–3.14 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 2.80–3.05 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 2.81–3.00 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three equivalent Si atoms. There are one shorter (2.53 Å) and two longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.71–2.97 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 2.76–3.11 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 2.74–3.11 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 2.79–3.06 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 2.76–3.02 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 2.72–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.59 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. There are one shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.46 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 2.52 Å. 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 2.52 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi(HO)6 by Materials Project

MgSi(HO)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Si–O bond distances ranging from 1.80–1.84 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi 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 3-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.68–3.04 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.24 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eight Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.77 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.54 Å) and one longer (2.59 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. 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 MgSi by Materials Project

MgSi 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.11 Å. In the second 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 2.80–3.22 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 2.80–2.92 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 2.80–2.98 Å. In the fifth Mg site, Mg is bonded to five Si atoms to form distorted corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–3.17 Å. In the sixth 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 2.68–3.09 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 (2.42 Å) and one longer (2.45 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. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.47 Å) and one longer (2.53 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. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.47–2.89 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.39–3.17 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.88 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two Mg and two equivalent Si atoms. There are one shorter (2.26 Å) and one longer (2.55 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.27 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. The Si–Si bond length is 2.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi 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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.97 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.98 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 2.69–2.97 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 2.68–3.18 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 2.69–3.04 Å. In the sixth 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 2.65–3.16 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.51 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 2.45 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 (2.37 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.38–2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.63–3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.65–3.05 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.44–3.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.22–2.98 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the third Si site, Si is bonded in a 6-coordinate geometry to four Mg and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.65–2.96 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 2.74–3.00 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 2.71–3.12 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 2.71–3.01 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.03 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.68–3.25 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 2.79–2.98 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–2.97 Å. In the ninth 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 2.67–3.23 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.95 Å. In the eleventh Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.10 Å. In the twelfth 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 2.69–3.13 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. 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 2.47 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.56 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the tenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi 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 7-coordinate geometry to seven 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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 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 2.68–3.02 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.88 Å. In the fifth 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 2.67–3.19 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.22 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 equivalent Si atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.43 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 eight Mg and one Si atom. 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 six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(MgSi)5 by Materials Project

Eu3(MgSi)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form MgSi4 tetrahedra that share corners with five MgSi4 tetrahedra and edges with four MgEuSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.75 Å. In the second Mg site, Mg is bonded to one Eu and four Si atoms to form distorted MgEuSi4 tetrahedra that share corners with seven MgSi4 tetrahedra, edges with four MgEu2Si4 tetrahedra, and faces with two equivalent MgEu2Si4 tetrahedra. The Mg–Eu bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.71–2.78 Å. In the third Mg site, Mg is bonded to one Eu and four Si atoms to form distorted MgEuSi4 tetrahedra that share corners with nine MgEuSi4 tetrahedra, edges with two equivalent MgEuSi4 tetrahedra, and faces with two equivalent MgEu2Si4 tetrahedra. The Mg–Eu bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.66–2.77 Å. In the fourth Mg site, Mg is bonded to two equivalent Eu and four Si atoms to form distorted MgEu2Si4 tetrahedra that share corners with eight MgSi4 tetrahedra, edges with five MgEuSi4 tetrahedra, and faces with three MgEu2Si4 tetrahedra. Both Mg–Eu bond lengths are 3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.73–2.78 Å. In the fifth Mg site, Mg is bonded to two equivalent Eu and four Si atoms to form distorted MgEu2Si4 tetrahedra that share corners with nine MgSi4 tetrahedra, edges with three MgEu2Si4 tetrahedra, and faces with three MgEuSi4 tetrahedra. Both Mg–Eu bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.73–2.82 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Eu–Si bond distances ranging from 3.25–3.38 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Eu–Si bond distances ranging from 3.23–3.33 Å. In the third Eu site, Eu is bonded in a 6-coordinate geometry to six Mg and six Si atoms. There are a spread of Eu–Si bond distances ranging from 3.11–3.19 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Eu atom. In the third Si site, Si is bonded in a 1-coordinate geometry to one Mg, six Eu, and two Si atoms. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Eu atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Si atom.

36 MATERIALS SCIENCE↗