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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1754593
- Report Number(s):
- mp-1074792
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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