skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

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 2-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.30 Å) and one longer (2.61 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.63–2.84 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to one Mg and two Si atoms. There are one shorter (2.12 Å) and one longer (2.48 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.14–3.03 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 1.81–2.61 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and two Si atoms. The Mg–Mg bond length is 1.87 Å. There are one shorter (2.80 Å) and one longer (3.00 Å) Mg–Si bond lengths. In the sixth Mg site,more » Mg is bonded in a 6-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.51–2.99 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to two Mg and one Si atom. The Si–Si bond length is 1.99 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to two Mg and two Si atoms. There are one shorter (1.53 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 3-coordinate geometry to one Mg and two Si atoms. The Si–Si bond length is 2.27 Å. In the fourth Si site, Si is bonded in a distorted single-bond geometry to two Mg and two Si atoms. The Si–Si bond length is 2.33 Å. In the fifth Si site, Si is bonded in a distorted single-bond geometry to two Mg and one Si atom. In the sixth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms. In the seventh Si site, Si is bonded in a 1-coordinate geometry to two Mg and one Si atom. In the eighth Si site, Si is bonded in a 1-coordinate geometry to four Mg and one Si atom.« less

Publication Date:
Other Number(s):
mp-1075012
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:
1685788
DOI:
https://doi.org/10.17188/1685788

Citation Formats

The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1685788.
The Materials Project. Materials Data on Mg3Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1685788
The Materials Project. 2018. "Materials Data on Mg3Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1685788. https://www.osti.gov/servlets/purl/1685788. Pub date:Sat Mar 24 00:00:00 EDT 2018
@article{osti_1685788,
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 2-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.30 Å) and one longer (2.61 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.63–2.84 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to one Mg and two Si atoms. There are one shorter (2.12 Å) and one longer (2.48 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.14–3.03 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 1.81–2.61 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and two Si atoms. The Mg–Mg bond length is 1.87 Å. There are one shorter (2.80 Å) and one longer (3.00 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.51–2.99 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to two Mg and one Si atom. The Si–Si bond length is 1.99 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to two Mg and two Si atoms. There are one shorter (1.53 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 3-coordinate geometry to one Mg and two Si atoms. The Si–Si bond length is 2.27 Å. In the fourth Si site, Si is bonded in a distorted single-bond geometry to two Mg and two Si atoms. The Si–Si bond length is 2.33 Å. In the fifth Si site, Si is bonded in a distorted single-bond geometry to two Mg and one Si atom. In the sixth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms. In the seventh Si site, Si is bonded in a 1-coordinate geometry to two Mg and one Si atom. In the eighth Si site, Si is bonded in a 1-coordinate geometry to four Mg and one Si atom.},
doi = {10.17188/1685788},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {3}
}