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Title: Materials Data on Mg3Si4 by Materials Project

Abstract

Mg3Si4 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 6-coordinate geometry to two Mg and six Si atoms. There are one shorter (2.92 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–2.92 Å. In the second Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to two Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.19 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are one shorter (2.97 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances rangingmore » from 2.79–3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.06 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.13 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.60 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.56 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.62 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.61 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1075196
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; Mg3Si4; Mg-Si
OSTI Identifier:
1738137
DOI:
https://doi.org/10.17188/1738137

Citation Formats

The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738137.
The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1738137
The Materials Project. 2020. "Materials Data on Mg3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1738137. https://www.osti.gov/servlets/purl/1738137. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1738137,
title = {Materials Data on Mg3Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Si4 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 6-coordinate geometry to two Mg and six Si atoms. There are one shorter (2.92 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–2.92 Å. In the second Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to two Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.19 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are one shorter (2.97 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.79–3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.06 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.13 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.60 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.56 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.62 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.61 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.},
doi = {10.17188/1738137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}