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Title: Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.15 Å. In the fourth Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 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 two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.36 Å) and one longermore » (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.81 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.43 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to two equivalent Mg and three Si atoms to form distorted edge-sharing SiMg2Si3 square pyramids. The Si–Si bond length is 2.39 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.« less

Publication Date:
Other Number(s):
mp-1073523
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:
1655945
DOI:
https://doi.org/10.17188/1655945

Citation Formats

The Materials Project. Materials Data on MgSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655945.
The Materials Project. Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1655945
The Materials Project. 2020. "Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1655945. https://www.osti.gov/servlets/purl/1655945. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1655945,
title = {Materials Data on MgSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.15 Å. In the fourth Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 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 two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.81 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.43 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to two equivalent Mg and three Si atoms to form distorted edge-sharing SiMg2Si3 square pyramids. The Si–Si bond length is 2.39 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.},
doi = {10.17188/1655945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}