U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg4Si3 by Materials Project
Abstract
Mg4Si3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg4Si3 sheet oriented in the (1, -1, 1) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (1.96 Å) and one longer (2.43 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Mg bond length is 2.35 Å. The Mg–Si bond length is 2.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Mg bond length is 2.37 Å. The Mg–Si bond length is 2.73 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.14 Å. There are one shorter (2.48 Å) and one longer (2.55 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two Mg and one Si atom. The Mg–Si bond length is 2.97 Å. In the sixth Mg site, Mg ismore »
- Publication Date:
- Other Number(s):
- mp-1074591
- 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; Mg4Si3; crystal structure
- OSTI Identifier:
- 1654359
- DOI:
- https://doi.org/10.17188/1654359
Citation Formats
Materials Data on Mg4Si3 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1654359.
Materials Data on Mg4Si3 by Materials Project. United States. doi:https://doi.org/10.17188/1654359
2018.
"Materials Data on Mg4Si3 by Materials Project". United States. doi:https://doi.org/10.17188/1654359. https://www.osti.gov/servlets/purl/1654359. Pub date:Sat Mar 24 04:00:00 UTC 2018
@article{osti_1654359,
title = {Materials Data on Mg4Si3 by Materials Project},
abstractNote = {Mg4Si3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg4Si3 sheet oriented in the (1, -1, 1) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (1.96 Å) and one longer (2.43 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Mg bond length is 2.35 Å. The Mg–Si bond length is 2.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Mg bond length is 2.37 Å. The Mg–Si bond length is 2.73 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.14 Å. There are one shorter (2.48 Å) and one longer (2.55 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two Mg and one Si atom. The Mg–Si bond length is 2.97 Å. In the sixth Mg site, Mg is bonded in a bent 120 degrees geometry to two Si atoms. There is one shorter (1.77 Å) and one longer (1.92 Å) Mg–Si bond length. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and two Si atoms. There are one shorter (2.34 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (1.92 Å) and one longer (2.83 Å) Mg–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg atoms. In the second Si site, Si is bonded in a 1-coordinate geometry to one Mg atom. In the third Si site, Si is bonded in a distorted L-shaped geometry to two Mg atoms. In the fourth Si site, Si is bonded in a distorted single-bond geometry to three Mg atoms. In the fifth Si site, Si is bonded in a 1-coordinate geometry to one Mg atom. In the sixth Si site, Si is bonded in a 1-coordinate geometry to two Mg atoms.},
doi = {10.17188/1654359},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {3}
}