DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MgSi2 by Materials Project

Abstract

MgSi2 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 nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.23 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 2.70–2.95 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 2.72–2.97 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. There are eight inequivalent Si sites. In the first 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 2.37–2.42 Å. In the second Si site, Si is bonded to three Mg and four Si atoms to form distorted corner-sharing SiMg3Si4 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.35–2.44more » Å. 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 2.37–2.44 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three 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 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.38 Å. 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-1100467
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:
1656272
DOI:
https://doi.org/10.17188/1656272

Citation Formats

The Materials Project. Materials Data on MgSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656272.
The Materials Project. Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1656272
The Materials Project. 2020. "Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1656272. https://www.osti.gov/servlets/purl/1656272. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1656272,
title = {Materials Data on MgSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSi2 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 nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.23 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 2.70–2.95 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 2.72–2.97 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. There are eight inequivalent Si sites. In the first 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 2.37–2.42 Å. In the second Si site, Si is bonded to three Mg and four Si atoms to form distorted corner-sharing SiMg3Si4 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.35–2.44 Å. 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 2.37–2.44 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three 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 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.38 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.},
doi = {10.17188/1656272},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}