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 monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 2.90 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.00 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.90–3.07 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the fifth 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 2.65–3.01 Å. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1074998
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Mg3Si4; Mg-Si
- OSTI Identifier:
- 1742111
- DOI:
- https://doi.org/10.17188/1742111
Citation Formats
The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1742111.
The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1742111
The Materials Project. 2020.
"Materials Data on Mg3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1742111. https://www.osti.gov/servlets/purl/1742111. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1742111,
title = {Materials Data on Mg3Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 2.90 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.00 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.90–3.07 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the fifth 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 2.65–3.01 Å. In the sixth 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 2.75–2.86 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.54 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. Both Si–Si bond lengths are 2.50 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. All Si–Si bond lengths are 2.43 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. Both Si–Si bond lengths are 2.51 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.},
doi = {10.17188/1742111},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}