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DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Si atoms to form a mixture of distorted corner and face-sharing MgMg8Si4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.93–2.98 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.92 Å) and one longer (2.95 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.05 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.05 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.89 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.85–3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.83–2.91 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.86 Å. In the eighth 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 2.76–3.19 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.04 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.12 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Mg atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and two longer (2.53 Å) Si–Si bond lengths. In the third 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 2.55–2.60 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 2.61 Å. In the fifth 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 2.49–2.56 Å. In the sixth Si site, Si is bonded in a distorted q6 geometry to six Mg and three Si atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.51 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and two equivalent Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the twelfth 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 Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five Si atoms to form a mixture of distorted edge and corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.71–3.20 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 2.69–3.10 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 2.70–2.79 Å. In the fourth 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 2.70–2.98 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.67–2.85 Å. In the sixth 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 2.75–2.95 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 2.75–3.15 Å. In the eighth 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 2.69–2.92 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.93 Å. In the tenth 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 2.76–3.12 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.95 Å. In the twelfth 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 2.80–2.99 Å. In the thirteenth 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 2.68–3.17 Å. In the fourteenth 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 2.68–2.91 Å. In the fifteenth 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 2.77–3.07 Å. In the sixteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.99 Å. In the seventeenth 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 2.62–2.81 Å. In the eighteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.95 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. 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 2.52 Å. 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 2.50 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 2.56 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.47 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the ninth Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first 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 2.81–2.99 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 2.77–2.94 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 2.79–3.00 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.76 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.81 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.14 Å. In the seventh 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 2.67–2.81 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.20 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.88 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.06 Å. In the twelfth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.76–2.84 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.85 Å. In the fourteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.76–2.85 Å. In the fifteenth 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 2.61–2.84 Å. In the sixteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.86 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are three shorter (2.83 Å) and one longer (2.97 Å) Mg–Si bond lengths. In the eighteenth 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 2.70–3.14 Å. There are ten 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 2.52 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. 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 9-coordinate geometry to nine Mg atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the tenth 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 Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen 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 2.70–3.15 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 2.68–2.97 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 2.73–3.02 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–2.78 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 2.73–2.97 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.87 Å. In the seventh 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 2.98–3.27 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.83 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.06 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.87 Å. In the twelfth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.79 Å. In the thirteenth 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 2.70–2.87 Å. In the fourteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.75–2.84 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.19 Å. In the sixteenth 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 2.73–2.96 Å. In the seventeenth 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 2.72–3.17 Å. In the eighteenth 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 2.68–2.97 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.75 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.84 Å. 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 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the tenth 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 Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 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 2.70–3.06 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 2.71–3.11 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.90 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 2.73–3.00 Å. In the sixth Mg site, Mg is bonded in a distorted tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.80 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.06 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.81 Å. In the ninth 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 2.65–3.20 Å. In the tenth 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 2.65–3.21 Å. In the eleventh 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 2.66–2.94 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.90 Å. In the thirteenth 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 2.69–2.95 Å. In the fourteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.81 Å. In the fifteenth 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 2.83–3.05 Å. In the sixteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.81 Å. In the eighteenth 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 2.70–3.04 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.84 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 2.61 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.84 Å. 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 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.76 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the tenth Si site, Si is bonded in a 4-coordinate geometry to four Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen 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 2.66–3.09 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.09 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 2.83–3.11 Å. In the fourth 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 2.79–3.05 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 2.77–3.05 Å. In the sixth 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 2.75–2.82 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 2.74–3.07 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.10 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.98 Å. In the tenth 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 2.74–3.21 Å. In the eleventh 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 2.70–2.92 Å. In the twelfth 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 2.70–3.03 Å. In the thirteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.95 Å. In the fourteenth 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 2.82–3.03 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.89 Å. In the sixteenth 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 2.76–3.08 Å. In the seventeenth 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 2.99–3.10 Å. In the eighteenth 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 2.68–3.16 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.65 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. 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 2.46 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and ten Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.11 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.12 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 3.19 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.15 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.99 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.01 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.06 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.93 Å. In the ninth 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 2.79–3.11 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.27 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.77 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.80 Å. In the third Si site, Si is bonded to seven Mg and five Si atoms to form distorted corner-sharing SiMg7Si5 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.64–2.83 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.76 Å. In the fifth 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 2.55–2.74 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.58 Å. In the seventh Si site, Si is bonded in a 5-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.59 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.76 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.60 Å. In the eighteenth 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 Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.05 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.55–3.23 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.88 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 2.80–3.02 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.64–2.79 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 2.82–3.08 Å. In the eighth 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 2.68–2.96 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.19 Å. In the tenth Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.77 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.23 Å. In the twelfth 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 2.81–2.95 Å. In the thirteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.80–2.86 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.11 Å. In the fifteenth 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 2.69–2.87 Å. In the sixteenth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.05 Å. In the seventeenth 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 2.66–2.85 Å. In the eighteenth 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 2.79–3.20 Å. There are ten 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 2.67 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.58 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 9-coordinate geometry to nine Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the tenth 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 Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.22 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.08 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 2.66–2.89 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.75–2.91 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 2.73–3.16 Å. In the sixth 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 2.84–3.07 Å. In the seventh Mg site, Mg is bonded in a 7-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 2.77–3.23 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to three Mg and ten Si atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.13 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and nine Si atoms. The Mg–Mg bond length is 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.09 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. 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 2.46–2.74 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. All Si–Si bond lengths are 2.46 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.78 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are two shorter (2.47 Å) and one longer (2.56 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.59 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.51 Å. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eighteenth 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 Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first 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 2.70–2.91 Å. In the second 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 2.71–2.74 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 2.71–2.98 Å. In the fourth 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 2.68–2.91 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 2.73–2.94 Å. In the sixth 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 2.78–2.89 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 2.84–2.97 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.68–2.84 Å. In the ninth 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 tenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.68–2.83 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 Å. In the twelfth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.85 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.96 Å. In the fourteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.71–2.93 Å. In the fifteenth 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 sixteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.83 Å. In the seventeenth Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–2.81 Å. In the eighteenth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.82 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third 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 fourth Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the tenth 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 Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first 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 2.71–2.86 Å. In the second 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 2.77–2.99 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.14 Å. In the fourth Mg site, Mg is bonded in a distorted tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.86 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.16 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are two shorter (2.74 Å) and one longer (2.97 Å) Mg–Si bond lengths. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the eighth Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.14 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.93 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.84 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.20 Å. In the twelfth 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 2.75–3.05 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.03 Å. In the fourteenth 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 2.63–2.91 Å. In the fifteenth 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 2.70–3.01 Å. In the sixteenth 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 2.71–2.93 Å. In the seventeenth 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 2.82–3.06 Å. In the eighteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.50 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 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the seventh Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17(SiO3)16 by Materials Project

Mg17(SiO3)16 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.37 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.44 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.47 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are four shorter (2.04 Å) and two longer (2.31 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.41 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.49 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.97 Å) and two longer (2.03 Å) Mg–O bond lengths. In the ninth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.45 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.33 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.41 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.60 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.27 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 corners with five MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Si–O bond distances ranging from 1.60–1.73 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded to three Mg and one Si atom to form distorted edge-sharing OMg3Si tetrahedra. In the ninth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Mg and two Si atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the nineteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg12Fe4C2O47 by Materials Project

Mg12Fe4C2O35(O2)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one Mg12Fe4C2O35 framework. In the Mg12Fe4C2O35 framework, there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.86–2.59 Å. In the second Mg site, Mg is bonded in a trigonal planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.86–2.77 Å. In the third Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share an edgeedge with one FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.88–2.15 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.89–2.54 Å. In the fifth Mg site, Mg is bonded in a trigonal planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.77 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.85–2.69 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.71 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.73 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.67 Å. In the tenth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.09 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.11 Å. In the twelfth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share an edgeedge with one MgO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.10 Å. In the second Fe site, Fe is bonded in a distorted trigonal pyramidal geometry to four O atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Fe–O bond length. In the third Fe site, Fe is bonded in a see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.86 Å. In the fourth Fe site, Fe is bonded in a see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.87 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.37 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Fe atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Fe atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two Mg and one Fe atom. In the fourteenth O site, O is bonded to two Mg, one Fe, and one O atom to form distorted corner-sharing OMg2FeO tetrahedra. The O–O bond length is 1.52 Å. In the fifteenth O site, O is bonded to two Mg, one Fe, and one O atom to form distorted corner-sharing OMg2FeO tetrahedra. The O–O bond length is 1.51 Å. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Fe atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Mg, one Fe, and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Mg, one Fe, and one O atom. The O–O bond length is 1.48 Å. In the nineteenth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one O atom. The O–O bond length is 1.24 Å. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.24 Å. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to three Mg atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one C atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one C and one O atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one C and one O atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Mg and one C atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to one C and one O atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to one C and one O atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one O atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg7Si4 sheet oriented in the (0, 0, 1) direction. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.37 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 3.01 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are two shorter (2.78 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the fifth 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 2.85–3.06 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.08 Å. In the eighth 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 2.89–3.14 Å. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Si atom. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Si bond length is 2.90 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two Si atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are one shorter (2.77 Å) and one longer (3.01 Å) Mg–Si bond lengths. In the eleventh Mg site, Mg is bonded in a 9-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.99 Å. In the twelfth Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.81 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the thirteenth Mg site, Mg is bonded in a single-bond geometry to one Si atom. The Mg–Si bond length is 2.68 Å. In the fourteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.80 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 (2.41 Å) and one longer (2.55 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.44 Å) and one longer (2.52 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 two shorter (2.45 Å) and one longer (2.62 Å) Si–Si bond lengths. 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 equivalent Si atoms. 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 Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.94 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Mg–Si bond lengths. 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 2.71–3.07 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.74–2.91 Å. In the sixth 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 2.68–3.17 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 2.76–3.16 Å. In the eighth Mg site, Mg is bonded in a water-like geometry to two equivalent Si atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Mg–Si bond lengths. In the ninth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two Si atoms. There are one shorter (3.13 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are one shorter (2.73 Å) and one longer (2.89 Å) Mg–Si bond lengths. In the tenth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two Si atoms. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. There are one shorter (2.71 Å) and one longer (2.80 Å) Mg–Si bond lengths. In the eleventh Mg site, Mg is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Mg–Mg bond length is 3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.06 Å. In the twelfth Mg site, Mg is bonded in a trigonal non-coplanar geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.82 Å. In the thirteenth Mg site, Mg is bonded in a linear geometry to two Si atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in an L-shaped geometry to two Si atoms. Both Mg–Si bond lengths are 2.76 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 2.46–2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six 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 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. 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 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.69 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Fe by Materials Project

Mg14CeFe crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.31 Å. Both Mg–Fe bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.38 Å. Both Mg–Ce bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.29 Å. Both Mg–Fe bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.35 Å. Both Mg–Ce bond lengths are 3.22 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.23 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.23 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.32 Å. The Mg–Ce bond length is 3.32 Å. The Mg–Fe bond length is 2.97 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. The Mg–Ce bond length is 3.32 Å. The Mg–Fe bond length is 2.96 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Ce bond length is 3.32 Å. The Mg–Fe bond length is 2.96 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Fe2 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve MgMg10Fe2 cuboctahedra, edges with six MgCe2Mg10 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve MgCe2Mg10 cuboctahedra, edges with six MgMg10Fe2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si6 by Materials Project

Mg5Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.25 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.28 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.11 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and seven Si atoms. There are one shorter (3.01 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.65–3.26 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (2.99 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.59–3.24 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg and eight Si atoms. The Mg–Mg bond length is 2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.31 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.28 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.22 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 2.79–3.11 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.21 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.24 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.59 Å. In the second Si site, Si is bonded in a body-centered cubic geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.67 Å) and one longer (2.85 Å) Si–Si bond lengths. 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 2.47 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.59 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.54 Å) and one longer (2.65 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 2-coordinate geometry to seven Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.85 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.42 Å. 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 10-coordinate geometry to seven Mg and three Si atoms. In the twelfth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.75–2.85 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. Both Mg–Mg bond lengths are 3.30 Å. There are a spread of Mg–Si bond distances ranging from 2.69–2.95 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.19 Å. There are a spread of Mg–Si bond distances ranging from 2.92–3.24 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.12 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 2.79–3.04 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.03 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 2.87–3.13 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.00 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.95 Å. In the eleventh 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 2.86–3.15 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.88 Å. In the thirteenth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two equivalent Si atoms. There are one shorter (2.85 Å) and one longer (2.89 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to one Mg and two equivalent Si atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Mg–Si bond lengths. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.46 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. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗