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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 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.07 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.19 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.39 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.42 Å) and onemore » longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.48 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Mg and four Si atoms. There are one shorter (2.35 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.« less

Publication Date:
Other Number(s):
mp-1073405
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:
1656110
DOI:
https://doi.org/10.17188/1656110

Citation Formats

The Materials Project. Materials Data on MgSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656110.
The Materials Project. Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1656110
The Materials Project. 2020. "Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1656110. https://www.osti.gov/servlets/purl/1656110. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1656110,
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 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.07 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.19 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.39 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.48 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Mg and four Si atoms. There are one shorter (2.35 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.},
doi = {10.17188/1656110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}