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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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.99 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 2.69–3.01 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.15 Å. There are eight inequivalent Si sites. In the firstmore » Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.44 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.56 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.« less

Publication Date:
Other Number(s):
mp-1075015
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; Mg3Si4; Mg-Si
OSTI Identifier:
1656165
DOI:
https://doi.org/10.17188/1656165

Citation Formats

The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656165.
The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1656165
The Materials Project. 2020. "Materials Data on Mg3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1656165. https://www.osti.gov/servlets/purl/1656165. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1656165,
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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.99 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 2.69–3.01 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.44 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.56 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.},
doi = {10.17188/1656165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}