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Title: Materials Data on Mg4Si7 by Materials Project

Abstract

Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.07 Å. In the second 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 2.70–2.94 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.16 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.01 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.98 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to fivemore » Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.90 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.82 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.50 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 4-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.44 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.41 Å) and one longer (2.84 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to three Mg and four Si atoms to form distorted edge-sharing SiMg3Si4 hexagonal pyramids. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.« less

Publication Date:
Other Number(s):
mp-1074146
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; Mg4Si7; Mg-Si
OSTI Identifier:
1753075
DOI:
https://doi.org/10.17188/1753075

Citation Formats

The Materials Project. Materials Data on Mg4Si7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753075.
The Materials Project. Materials Data on Mg4Si7 by Materials Project. United States. doi:https://doi.org/10.17188/1753075
The Materials Project. 2020. "Materials Data on Mg4Si7 by Materials Project". United States. doi:https://doi.org/10.17188/1753075. https://www.osti.gov/servlets/purl/1753075. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753075,
title = {Materials Data on Mg4Si7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.07 Å. In the second 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 2.70–2.94 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.16 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.01 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.98 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the seventh 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 2.66–2.90 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.82 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.50 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 4-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.44 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.41 Å) and one longer (2.84 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to three Mg and four Si atoms to form distorted edge-sharing SiMg3Si4 hexagonal pyramids. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.},
doi = {10.17188/1753075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}