U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgSi2 by Materials Project
Abstract
MgSi2 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.15 Å. In the fourth 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 2.83–3.04 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.71 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si site, Si ismore »
- Publication Date:
- Other Number(s):
- mp-1073598
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Mg-Si; MgSi2; crystal structure
- OSTI Identifier:
- 1695026
- DOI:
- https://doi.org/10.17188/1695026
Citation Formats
Materials Data on MgSi2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1695026.
Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1695026
2020.
"Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1695026. https://www.osti.gov/servlets/purl/1695026. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1695026,
title = {Materials Data on MgSi2 by Materials Project},
abstractNote = {MgSi2 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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.15 Å. In the fourth 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 2.83–3.04 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.71 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.66 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. 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 2.42 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and five Si atoms. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to four Mg and four Si atoms.},
doi = {10.17188/1695026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}