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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 four inequivalent Mg sites. In the first Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share corners with three equivalent SiSi4 tetrahedra and corners with two equivalent SiMg2Si3 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.67–3.23 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.17 Å. In the third 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 2.65–2.96 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.16 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.37 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to sixmore » Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.35 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to two Mg and three Si atoms to form distorted SiMg2Si3 trigonal bipyramids that share corners with two equivalent MgSi5 tetrahedra and corners with two equivalent SiSi4 tetrahedra. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded to four Si atoms to form distorted SiSi4 tetrahedra that share corners with three equivalent MgSi5 tetrahedra and corners with two equivalent SiMg2Si3 trigonal bipyramids. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.38 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms.« less

Publication Date:
Other Number(s):
mp-1073298
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:
1685345
DOI:
https://doi.org/10.17188/1685345

Citation Formats

The Materials Project. Materials Data on MgSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685345.
The Materials Project. Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1685345
The Materials Project. 2020. "Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1685345. https://www.osti.gov/servlets/purl/1685345. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1685345,
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 four inequivalent Mg sites. In the first Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share corners with three equivalent SiSi4 tetrahedra and corners with two equivalent SiMg2Si3 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.67–3.23 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.17 Å. In the third 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 2.65–2.96 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.16 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.37 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.35 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to two Mg and three Si atoms to form distorted SiMg2Si3 trigonal bipyramids that share corners with two equivalent MgSi5 tetrahedra and corners with two equivalent SiSi4 tetrahedra. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded to four Si atoms to form distorted SiSi4 tetrahedra that share corners with three equivalent MgSi5 tetrahedra and corners with two equivalent SiMg2Si3 trigonal bipyramids. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.38 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms.},
doi = {10.17188/1685345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}