U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg3Si4 by Materials Project
Abstract
Mg3Si4 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 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the second Mg site, Mg is bonded to two Mg and four Si atoms to form distorted corner-sharing MgMg2Si4 tetrahedra. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–2.83 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.89–3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to two Mg and eleven Si atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. In the fifth Mg site, Mg is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1075120
- 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:
- 1721838
- DOI:
- https://doi.org/10.17188/1721838
Citation Formats
The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1721838.
The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1721838
The Materials Project. 2020.
"Materials Data on Mg3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1721838. https://www.osti.gov/servlets/purl/1721838. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1721838,
title = {Materials Data on Mg3Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Si4 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 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the second Mg site, Mg is bonded to two Mg and four Si atoms to form distorted corner-sharing MgMg2Si4 tetrahedra. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–2.83 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.89–3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to two Mg and eleven Si atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.12 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.87 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.62 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.57 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms.},
doi = {10.17188/1721838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}