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Title: Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 Å. There are eight inequivalent Si sites. In the first 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 2.37–2.84 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 distancesmore » ranging from 2.40–2.54 Å. 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 2.40–2.56 Å. In the fourth 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 2.38–2.54 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.76 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.« less

Publication Date:
Other Number(s):
mp-1073455
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MgSi2; Mg-Si
OSTI Identifier:
1664017
DOI:
https://doi.org/10.17188/1664017

Citation Formats

The Materials Project. Materials Data on MgSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664017.
The Materials Project. Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1664017
The Materials Project. 2020. "Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1664017. https://www.osti.gov/servlets/purl/1664017. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1664017,
title = {Materials Data on MgSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 Å. There are eight inequivalent Si sites. In the first 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 2.37–2.84 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 2.40–2.54 Å. 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 2.40–2.56 Å. In the fourth 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 2.38–2.54 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.76 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.},
doi = {10.17188/1664017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}