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Title: Materials Data on Mg3Si4 by Materials Project

Abstract

Mg3Si4 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 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.14 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.78–3.24 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and eight Si atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinatemore » geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.89 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.58 Å) and one longer (2.79 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.88 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms. There are one shorter (2.82 Å) and one longer (2.88 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.58 Å) and one longer (2.65 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms.« less

Publication Date:
Other Number(s):
mp-1075310
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:
1682715
DOI:
https://doi.org/10.17188/1682715

Citation Formats

The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682715.
The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1682715
The Materials Project. 2020. "Materials Data on Mg3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1682715. https://www.osti.gov/servlets/purl/1682715. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1682715,
title = {Materials Data on Mg3Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Si4 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 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.14 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.11 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and eight Si atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.78–3.24 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and eight Si atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.89 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.58 Å) and one longer (2.79 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.88 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms. There are one shorter (2.82 Å) and one longer (2.88 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.58 Å) and one longer (2.65 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms.},
doi = {10.17188/1682715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}