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Title: Materials Data on MgSi by Materials Project

Abstract

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.05 Å. In the second 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 2.74–3.06 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.96 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.87 Å. In the fifth 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 2.62–2.91 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.94 Å. There are six inequivalent Si sites. In the firstmore » Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.73 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.« less

Publication Date:
Other Number(s):
mp-1073809
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; MgSi; Mg-Si
OSTI Identifier:
1672808
DOI:
https://doi.org/10.17188/1672808

Citation Formats

The Materials Project. Materials Data on MgSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672808.
The Materials Project. Materials Data on MgSi by Materials Project. United States. doi:https://doi.org/10.17188/1672808
The Materials Project. 2020. "Materials Data on MgSi by Materials Project". United States. doi:https://doi.org/10.17188/1672808. https://www.osti.gov/servlets/purl/1672808. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672808,
title = {Materials Data on MgSi by Materials Project},
author = {The Materials Project},
abstractNote = {MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.05 Å. In the second 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 2.74–3.06 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.96 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.87 Å. In the fifth 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 2.62–2.91 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.94 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.73 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.},
doi = {10.17188/1672808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}