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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 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.12 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 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.32–2.65 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.33 Å. There are one shorter (3.05 Å) and one longer (3.14 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.57–3.07 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to two Si atoms. There are one shorter (2.53 Å) and one longer (3.20 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded inmore » a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the seventh 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 2.77–2.96 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Si atoms. There are one shorter (2.69 Å) and one longer (3.00 Å) Mg–Si bond lengths. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.63 Å. In the tenth Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two Si atoms. There are one shorter (2.27 Å) and one longer (2.55 Å) Mg–Si bond lengths. In the eleventh 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 2.73–2.94 Å. In the twelfth 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 2.80–3.04 Å. In the thirteenth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two Si atoms. There are one shorter (2.33 Å) and one longer (2.46 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Si atom. The Mg–Si bond length is 2.53 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.73 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.12 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.72 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.53 Å) and one longer (2.73 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to six Mg atoms. In the eighth Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms.« less

Publication Date:
Other Number(s):
mp-1074887
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:
1652621
DOI:
https://doi.org/10.17188/1652621

Citation Formats

The Materials Project. Materials Data on Mg7Si4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1652621.
The Materials Project. Materials Data on Mg7Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1652621
The Materials Project. 2018. "Materials Data on Mg7Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1652621. https://www.osti.gov/servlets/purl/1652621. Pub date:Sat Mar 24 00:00:00 EDT 2018
@article{osti_1652621,
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 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.12 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 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.32–2.65 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.33 Å. There are one shorter (3.05 Å) and one longer (3.14 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.57–3.07 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to two Si atoms. There are one shorter (2.53 Å) and one longer (3.20 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the seventh 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 2.77–2.96 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Si atoms. There are one shorter (2.69 Å) and one longer (3.00 Å) Mg–Si bond lengths. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.63 Å. In the tenth Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two Si atoms. There are one shorter (2.27 Å) and one longer (2.55 Å) Mg–Si bond lengths. In the eleventh 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 2.73–2.94 Å. In the twelfth 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 2.80–3.04 Å. In the thirteenth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two Si atoms. There are one shorter (2.33 Å) and one longer (2.46 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Si atom. The Mg–Si bond length is 2.53 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.73 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.12 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.72 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.53 Å) and one longer (2.73 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to six Mg atoms. In the eighth Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms.},
doi = {10.17188/1652621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {3}
}