Materials Data on Mg3Si4 by Materials Project
Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.01 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are two shorter (2.91 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.18 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.84–3.04 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and eight Si atoms. Both Mg–Mg bond lengths are 2.91 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 five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.98 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.08 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.51 Å) and two longer (2.91 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.52 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.91 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.70 Å) and one longer (2.97 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.55 Å) and one longer (2.92 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 2-coordinate geometry to five Mg and six Si atoms. Both Si–Si bond lengths are 2.91 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.
- 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:
- 1653562
- Report Number(s):
- mp-1075217
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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