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Title: Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first 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 2.69–3.07 Å. In the second 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 2.73–3.11 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.25 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.26 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four Mg and three Si atoms to form distorted edge-sharing SiMg4Si3 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.36–2.58 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Simore » bond distances ranging from 2.40–2.49 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.76 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.67 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded to three Mg and four Si atoms to form distorted edge-sharing SiMg3Si4 pentagonal bipyramids. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.« less

Publication Date:
Other Number(s):
mp-1073623
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:
1749644
DOI:
https://doi.org/10.17188/1749644

Citation Formats

The Materials Project. Materials Data on MgSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749644.
The Materials Project. Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1749644
The Materials Project. 2020. "Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1749644. https://www.osti.gov/servlets/purl/1749644. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1749644,
title = {Materials Data on MgSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first 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 2.69–3.07 Å. In the second 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 2.73–3.11 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.25 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.26 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four Mg and three Si atoms to form distorted edge-sharing SiMg4Si3 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.36–2.58 Å. In the second 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 2.40–2.49 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.76 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.67 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded to three Mg and four Si atoms to form distorted edge-sharing SiMg3Si4 pentagonal bipyramids. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.},
doi = {10.17188/1749644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}