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Title: Materials Data on Mg7Si4 by Materials Project

Abstract

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.89 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to five Si atoms to form distorted edge-sharing MgSi5 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.80–2.82 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.96 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 2.81–3.11 Å. In the seventh Mg site, Mg ismore » bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.92 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.02 Å. In the ninth Mg site, Mg is bonded in a distorted linear geometry to two Si atoms. There are one shorter (2.76 Å) and one longer (2.81 Å) Mg–Si bond lengths. In the tenth Mg site, Mg is bonded in a linear geometry to two Si atoms. Both Mg–Si bond lengths are 2.70 Å. In the eleventh 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 2.85–2.93 Å. In the twelfth 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 2.82–3.13 Å. In the thirteenth Mg site, Mg is bonded in a linear geometry to two Si atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.81 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 two shorter (2.55 Å) and one longer (2.57 Å) Si–Si bond lengths. 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 2.51 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.56 Å) and one longer (2.62 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.53 Å) and two longer (2.57 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the eighth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.« less

Publication Date:
Other Number(s):
mp-1074930
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; Mg7Si4; Mg-Si
OSTI Identifier:
1664162
DOI:
https://doi.org/10.17188/1664162

Citation Formats

The Materials Project. Materials Data on Mg7Si4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664162.
The Materials Project. Materials Data on Mg7Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1664162
The Materials Project. 2020. "Materials Data on Mg7Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1664162. https://www.osti.gov/servlets/purl/1664162. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1664162,
title = {Materials Data on Mg7Si4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.89 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to five Si atoms to form distorted edge-sharing MgSi5 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.80–2.82 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.96 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 2.81–3.11 Å. In the seventh 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 2.84–2.92 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.02 Å. In the ninth Mg site, Mg is bonded in a distorted linear geometry to two Si atoms. There are one shorter (2.76 Å) and one longer (2.81 Å) Mg–Si bond lengths. In the tenth Mg site, Mg is bonded in a linear geometry to two Si atoms. Both Mg–Si bond lengths are 2.70 Å. In the eleventh 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 2.85–2.93 Å. In the twelfth 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 2.82–3.13 Å. In the thirteenth Mg site, Mg is bonded in a linear geometry to two Si atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.81 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 two shorter (2.55 Å) and one longer (2.57 Å) Si–Si bond lengths. 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 2.51 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.56 Å) and one longer (2.62 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.53 Å) and two longer (2.57 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the eighth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.},
doi = {10.17188/1664162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}