Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Mg9Si5”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first 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 2.67–2.79 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.87 Å) and four longer (2.91 Å) Mg–Si bond lengths. There are three 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 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the third 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 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 2.68–2.83 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 2.77–3.23 Å. In the third 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 2.71–2.80 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 2.73–2.90 Å. 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 2.70–2.78 Å. In the sixth 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 2.80–2.85 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.73 Å) and one longer (3.11 Å) Mg–Si bond lengths. In the eighth 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 2.68–2.78 Å. In the ninth 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 2.69–2.74 Å. In the tenth 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 2.71–2.88 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 2.72–2.88 Å. In the twelfth Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.71–2.83 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 2.74–2.80 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 2.73–2.88 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 2.68–2.83 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 2.71–2.94 Å. In the seventeenth 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 2.66–2.78 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 2.77–2.91 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Si–Si bond lengths. 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 3-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.61 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and one Si atom. 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 2.40 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 6-coordinate geometry to five Mg and one Si atom. In the eighth Si site, Si is bonded in a 8-coordinate geometry to eight 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 eight 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 2.70–3.05 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 2.75–3.06 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 2.72–2.97 Å. In the fourth 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 2.78–2.93 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 2.77–2.96 Å. In the sixth 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 2.69–2.79 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 2.73–2.98 Å. In the eighth Mg site, Mg is bonded in a distorted see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.77 Å. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.26 Å. In the tenth 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 2.62–3.02 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 2.65–2.80 Å. In the twelfth 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 2.84–3.19 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 2.70–2.85 Å. In the fourteenth 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 2.73–3.20 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 2.86–3.16 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 2.87–3.24 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 2.82–3.12 Å. In the eighteenth 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 2.72–3.03 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 2.45 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.79 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 9-coordinate geometry to nine Mg atoms. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.66 Å) and one longer (2.76 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.67 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the eighth Si site, Si is bonded in a 5-coordinate geometry to eight Mg and one Si atom. 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 5-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 trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first 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 2.65–2.80 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.80 Å) Mg–Si bond lengths. 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 2.82–2.99 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 two shorter (2.72 Å) and two longer (2.76 Å) Mg–Si bond lengths. There are five 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 9-coordinate geometry to nine Mg atoms. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.50 Å. 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 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 4-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.65–3.09 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and four Si atoms. There are one shorter (3.08 Å) and one longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.10 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.17 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–2.99 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 2.76–2.94 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (3.09 Å) and one longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 trigonal pyramids that share a cornercorner with one MgMgSi4 tetrahedra and corners with two equivalent MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.71–2.86 Å. In the tenth 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 2.80–2.92 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 2.85–2.98 Å. In the twelfth 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 2.68–2.99 Å. In the thirteenth Mg site, Mg is bonded to one Mg and four Si atoms to form distorted MgMgSi4 tetrahedra that share corners with two equivalent MgMgSi4 tetrahedra and a cornercorner with one MgSi4 trigonal pyramid. The Mg–Mg bond length is 2.92 Å. There are one shorter (2.78 Å) and three longer (2.82 Å) Mg–Si bond lengths. In the fourteenth 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 2.82–3.13 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.04 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 2.71–3.03 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.07 Å. In the eighteenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.18 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 2.51 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 eight Mg and one Si atom. The Si–Si bond length is 2.52 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 5-coordinate geometry to five Mg atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.62 Å) and one longer (2.83 Å) Si–Si bond lengths. 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 seven Mg and two Si 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 9-coordinate geometry to eight 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 12-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 Å. In the second 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 2.77–2.89 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 2.74–3.12 Å. In the fourth 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 2.69–3.02 Å. In the fifth 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 2.71–3.04 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 2.72–2.85 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.36 Å. There are a spread of Mg–Si bond distances ranging from 2.76–2.87 Å. In the eighth 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 2.86–3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.22 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.07 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.24 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–2.88 Å. In the twelfth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.94 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 2.66–2.86 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 2.77–3.08 Å. In the fifteenth 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 2.80–3.18 Å. In the sixteenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the seventeenth Mg site, Mg is bonded in a 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.94 Å. In the eighteenth 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 2.72–3.13 Å. There are ten 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 (2.50 Å) and one longer (2.58 Å) Si–Si bond lengths. 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 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.68 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. 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 8-coordinate geometry to seven Mg and one Si atom. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.59 Å. 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 10-coordinate geometry to ten Mg atoms. In the tenth 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 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 2.81–3.05 Å. In the second 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 2.71–2.76 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 2.76–3.13 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 2.75–2.80 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.80 Å) and one longer (3.16 Å) Mg–Si bond lengths. 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 2.72–2.79 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 2.80–2.94 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 2.69–2.90 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 2.83–2.91 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 2.68–3.10 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 2.82–2.91 Å. In the twelfth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.16 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 2.68–3.15 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 2.77–3.02 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 2.68–3.19 Å. In the sixteenth 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 2.75–3.13 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 2.68–3.12 Å. In the eighteenth 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 2.85–2.94 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 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Mg atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.54 Å) Si–Si bond lengths. 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 eight Mg and one Si atom. In the seventh 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 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 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.51 Å. 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 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 to one Mg and four Si atoms to form distorted MgMgSi4 tetrahedra that share a cornercorner with one SiMg8 hexagonal bipyramid, corners with two equivalent MgMgSi4 tetrahedra, and edges with two MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.77–2.86 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the third 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 2.62–2.79 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 2.69–2.82 Å. In the fifth Mg site, Mg is bonded to one Mg and four Si atoms to form distorted MgMgSi4 tetrahedra that share a cornercorner with one SiMg8 hexagonal bipyramid, corners with three MgMgSi4 tetrahedra, and edges with two MgMgSi4 tetrahedra. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.93 Å. In the sixth 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 2.71–2.79 Å. In the seventh 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 2.76–2.82 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.94 Å. In the ninth 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 2.79–2.93 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.70–2.84 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are two shorter (2.78 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the twelfth 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 2.67–2.83 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 2.78–2.87 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to five Mg and five Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.66–3.05 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 2.69–2.89 Å. In the sixteenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 Å. In the seventeenth 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 2.76–2.83 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 2.64–2.87 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 2.43 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 6-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.54 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. 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 7-coordinate geometry to six Mg and one Si atom. 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 to eight Mg atoms to form distorted SiMg8 hexagonal bipyramids that share corners with two equivalent SiMg8 hexagonal bipyramids, corners with two MgMgSi4 tetrahedra, and an edgeedge with one SiMg8 hexagonal bipyramid. In the tenth Si site, Si is bonded to eight Mg atoms to form a mixture of distorted corner and edge-sharing SiMg8 hexagonal bipyramids.

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 monoclinic Cc space group. The structure is three-dimensional. there are nine 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 2.70–3.05 Å. In the second 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 2.73–2.76 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 2.70–3.04 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 2.73–2.76 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 2.71–3.05 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 2.73–2.77 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 2.71–3.05 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 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 2.71–3.04 Å. There are five 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 9-coordinate geometry to nine Mg atoms. 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 2.85 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and one Si atom. In the fifth 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 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 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 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 to one Mg and four Si atoms to form a mixture of distorted edge and corner-sharing MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.35 Å. There are a spread of Mg–Si bond distances ranging from 2.69–2.86 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. In the third 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 2.73–2.82 Å. In the fourth 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 2.68–3.24 Å. In the fifth Mg site, Mg is bonded to one Mg and four Si atoms to form a mixture of distorted edge and corner-sharing MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.74–2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.19 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 2.78–3.16 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.04 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 2.81–3.07 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 2.76–2.92 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 2.69–2.80 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.82 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 2.71–3.16 Å. In the fourteenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 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 2.81–2.92 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.09 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 2.68–2.85 Å. In the eighteenth Mg site, Mg is bonded in a 4-coordinate geometry to six Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 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 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.67 Å. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.57 Å. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms. There are one shorter (2.64 Å) and one longer (2.73 Å) Si–Si bond lengths. 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 2.49 Å. 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 9-coordinate geometry to seven Mg and two Si atoms. In the ninth Si site, Si is bonded in a 6-coordinate geometry to nine 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 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 one Mg and four Si atoms. The Mg–Mg bond length is 2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.64–2.88 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 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 2.66–3.02 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 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 2.75–3.03 Å. In the sixth 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 2.72–2.94 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.30 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the eighth Mg site, Mg is bonded in a distorted tetrahedral geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.88 Å. In the ninth 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 2.70–3.00 Å. In the tenth 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 2.66–2.95 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 2.72–2.99 Å. In the twelfth 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 2.79–2.90 Å. In the thirteenth 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 2.73–3.06 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 2.82–2.96 Å. In the fifteenth Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.08 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 2.76–2.97 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.04 Å. In the eighteenth 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 2.75–3.01 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 2.68 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 1-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.49 Å. 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 nine Mg atoms. 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 8-coordinate geometry to eight Mg atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗