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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 distorted water-like geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.23 Å. In the second 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 2.74–3.13 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Si atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. The Mg–Si bond length is 2.80 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.10 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 2.71–2.83 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and four Si atoms. Theremore » are a spread of Mg–Mg bond distances ranging from 2.99–3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.40 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.30 Å. There are two shorter (2.93 Å) and one longer (3.16 Å) Mg–Si bond lengths. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 Å. In the tenth 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 2.81–2.96 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the thirteenth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.24 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.94 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.55 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.58 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.« less

Publication Date:
Other Number(s):
mp-1074798
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:
1652657
DOI:
https://doi.org/10.17188/1652657

Citation Formats

The Materials Project. Materials Data on Mg7Si4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652657.
The Materials Project. Materials Data on Mg7Si4 by Materials Project. United States. doi:https://doi.org/10.17188/1652657
The Materials Project. 2020. "Materials Data on Mg7Si4 by Materials Project". United States. doi:https://doi.org/10.17188/1652657. https://www.osti.gov/servlets/purl/1652657. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652657,
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 distorted water-like geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.23 Å. In the second 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 2.74–3.13 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Si atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. The Mg–Si bond length is 2.80 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.10 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 2.71–2.83 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.40 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.30 Å. There are two shorter (2.93 Å) and one longer (3.16 Å) Mg–Si bond lengths. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.07 Å. In the tenth 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 2.81–2.96 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the thirteenth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.24 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.94 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.55 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.58 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.},
doi = {10.17188/1652657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}