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Title: Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and twelve Si atoms. There are one shorter (2.90 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and ten Si atoms. There are one shorter (3.06 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. There are four 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 2.46–2.64 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.57 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.47more » Å) and one longer (2.67 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1073277
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; MgSi2; Mg-Si
OSTI Identifier:
1737947
DOI:
https://doi.org/10.17188/1737947

Citation Formats

The Materials Project. Materials Data on MgSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1737947.
The Materials Project. Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1737947
The Materials Project. 2020. "Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1737947. https://www.osti.gov/servlets/purl/1737947. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1737947,
title = {Materials Data on MgSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and twelve Si atoms. There are one shorter (2.90 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and ten Si atoms. There are one shorter (3.06 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. There are four 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 2.46–2.64 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.57 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.47 Å) and one longer (2.67 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.},
doi = {10.17188/1737947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}