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Title: Materials Data on Mg3Si2 by Materials Project

Abstract

Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first 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 2.68–3.00 Å. In the second 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 2.76–2.94 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.83 Å) and two longer (2.92 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.88 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.14 Å. In the sixth 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 2.75–3.04 Å. In the seventh Mg site, Mg is bondedmore » in a 4-coordinate geometry to four Si atoms. There are two shorter (2.67 Å) and two longer (2.83 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1075790
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; Mg3Si2; Mg-Si
OSTI Identifier:
1705337
DOI:
https://doi.org/10.17188/1705337

Citation Formats

The Materials Project. Materials Data on Mg3Si2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705337.
The Materials Project. Materials Data on Mg3Si2 by Materials Project. United States. doi:https://doi.org/10.17188/1705337
The Materials Project. 2020. "Materials Data on Mg3Si2 by Materials Project". United States. doi:https://doi.org/10.17188/1705337. https://www.osti.gov/servlets/purl/1705337. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705337,
title = {Materials Data on Mg3Si2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first 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 2.68–3.00 Å. In the second 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 2.76–2.94 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.83 Å) and two longer (2.92 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.88 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.14 Å. In the sixth 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 2.75–3.04 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are two shorter (2.67 Å) and two longer (2.83 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å.},
doi = {10.17188/1705337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}