U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg3Si4 by Materials Project
Abstract
Mg5Si7MgSi crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgSi cluster and one Mg5Si7 sheet oriented in the (0, -1, 1) direction. In the MgSi cluster, Mg is bonded in a 1-coordinate geometry to one Si atom. The Mg–Si bond length is 1.96 Å. Si is bonded in a distorted single-bond geometry to one Mg atom. In the Mg5Si7 sheet, there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 1.76 Å. 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 1.76 Å. The Mg–Si bond length is 1.98 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.13 Å) and one longer (3.11 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a single-bond geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 1.70–3.24 Å. In the fifth Mg site, Mg is bonded in a 1-coordinatemore »
- Publication Date:
- Other Number(s):
- mp-1075371
- 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; Mg3Si4; crystal structure
- OSTI Identifier:
- 1653204
- DOI:
- https://doi.org/10.17188/1653204
Citation Formats
Materials Data on Mg3Si4 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1653204.
Materials Data on Mg3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1653204
2018.
"Materials Data on Mg3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1653204. https://www.osti.gov/servlets/purl/1653204. Pub date:Sat Mar 24 00:00:00 EDT 2018
@article{osti_1653204,
title = {Materials Data on Mg3Si4 by Materials Project},
abstractNote = {Mg5Si7MgSi crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgSi cluster and one Mg5Si7 sheet oriented in the (0, -1, 1) direction. In the MgSi cluster, Mg is bonded in a 1-coordinate geometry to one Si atom. The Mg–Si bond length is 1.96 Å. Si is bonded in a distorted single-bond geometry to one Mg atom. In the Mg5Si7 sheet, there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 1.76 Å. 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 1.76 Å. The Mg–Si bond length is 1.98 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.13 Å) and one longer (3.11 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a single-bond geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 1.70–3.24 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.31–2.97 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and two Si atoms. There is one shorter (1.70 Å) and one longer (1.85 Å) Si–Si bond length. In the second Si site, Si is bonded in a distorted single-bond geometry to one Mg atom. In the third Si site, Si is bonded in a 4-coordinate geometry to two equivalent Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the fourth Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.62 Å. In the sixth Si site, Si is bonded in a 2-coordinate geometry to two Mg atoms. In the seventh Si site, Si is bonded in a 1-coordinate geometry to one Mg and one Si atom.},
doi = {10.17188/1653204},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {3}
}