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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 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.24 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.23 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Simore » site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.60 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.53 Å. In the fourth 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 2.41–2.46 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1073300
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MgSi2; Mg-Si
OSTI Identifier:
1753242
DOI:
https://doi.org/10.17188/1753242

Citation Formats

The Materials Project. Materials Data on MgSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753242.
The Materials Project. Materials Data on MgSi2 by Materials Project. United States. doi:https://doi.org/10.17188/1753242
The Materials Project. 2020. "Materials Data on MgSi2 by Materials Project". United States. doi:https://doi.org/10.17188/1753242. https://www.osti.gov/servlets/purl/1753242. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753242,
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 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.24 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.23 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.60 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.53 Å. In the fourth 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 2.41–2.46 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.},
doi = {10.17188/1753242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}