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Title: Materials Data on Mg4Si3 by Materials Project

Abstract

Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (2.93 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.07 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (2.99 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–2.98 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.10 Å. There are three inequivalent Si sites. In the firstmore » Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1074480
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; Mg4Si3; Mg-Si
OSTI Identifier:
1745980
DOI:
https://doi.org/10.17188/1745980

Citation Formats

The Materials Project. Materials Data on Mg4Si3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745980.
The Materials Project. Materials Data on Mg4Si3 by Materials Project. United States. doi:https://doi.org/10.17188/1745980
The Materials Project. 2020. "Materials Data on Mg4Si3 by Materials Project". United States. doi:https://doi.org/10.17188/1745980. https://www.osti.gov/servlets/purl/1745980. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745980,
title = {Materials Data on Mg4Si3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (2.93 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.07 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (2.99 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–2.98 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to six Mg and five Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.},
doi = {10.17188/1745980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}