U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg3Si4 by Materials Project
Abstract
Mg3Si4 is Magnesium tetraboride-like structured and 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 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.21 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.12 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.23 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.23 Å. There are eight inequivalent Si sites. In the firstmore »
- Publication Date:
- Other Number(s):
- mp-1075018
- 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:
- 1744741
- DOI:
- https://doi.org/10.17188/1744741
Citation Formats
Materials Data on Mg3Si4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744741.
Materials Data on Mg3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1744741
2020.
"Materials Data on Mg3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1744741. https://www.osti.gov/servlets/purl/1744741. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1744741,
title = {Materials Data on Mg3Si4 by Materials Project},
abstractNote = {Mg3Si4 is Magnesium tetraboride-like structured and 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 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.21 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.12 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.23 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.23 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.58 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two equivalent Si atoms. In the third 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 2.45–2.65 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.53 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the sixth 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 2.42–2.76 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.88 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.},
doi = {10.17188/1744741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}