Materials Data on MgSi2 by Materials Project
MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.07 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.11 Å. In the third 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 2.70–3.25 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.26 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four Mg and three Si atoms to form distorted edge-sharing SiMg4Si3 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.36–2.58 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 2.40–2.49 Å. In the third 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 2.38–2.76 Å. In the fourth 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 2.35–2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.67 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded to three Mg and four Si atoms to form distorted edge-sharing SiMg3Si4 pentagonal bipyramids. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four 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:
- 1749644
- Report Number(s):
- mp-1073623
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on MgSi2 by Materials Project
Materials Data on MgSi2 by Materials Project