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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 1-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.17 Å) and one longer (3.28 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.63–3.26 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.22 Å. There are a spread of Mg–Si bond distances ranging from 2.64–2.78 Å. In the third 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 2.78–3.07 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.25 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.23 Å. In the sixth Mg site, Mgmore » is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.03 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 two shorter (2.43 Å) and one longer (2.52 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.47 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 2.55–2.63 Å. In the fourth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.93 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.53 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.53 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and five Si atoms.« less

Publication Date:
Other Number(s):
mp-1075456
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:
1722309
DOI:
https://doi.org/10.17188/1722309

Citation Formats

The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722309.
The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1722309
The Materials Project. 2019. "Materials Data on Mg3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1722309. https://www.osti.gov/servlets/purl/1722309. Pub date:Mon Apr 01 00:00:00 EDT 2019
@article{osti_1722309,
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 1-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.17 Å) and one longer (3.28 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.63–3.26 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.22 Å. There are a spread of Mg–Si bond distances ranging from 2.64–2.78 Å. In the third 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 2.78–3.07 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.25 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.23 Å. In the sixth 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 2.71–3.03 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 two shorter (2.43 Å) and one longer (2.52 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.47 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 2.55–2.63 Å. In the fourth Si site, Si is bonded in a 11-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.93 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.53 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.53 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and five Si atoms.},
doi = {10.17188/1722309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {4}
}