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Title: Materials Data on Mg4Si7 by Materials Project

Abstract

Mg4Si7 is Magnesium tetraboride-like structured and 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 11-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.20 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.73 Å. In the third 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 2.85–3.10 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.31 Å) and one longer (3.37 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.29 Å. In the sixth Mg site,more » Mg is bonded in a 12-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.21 Å. In the seventh 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 2.83–3.06 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.38 Å) and two longer (2.42 Å) Si–Si bond lengths. 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 2.41–2.47 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.79 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.36 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to one Mg and five Si atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.54 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.37 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four 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 8-coordinate geometry to five Mg and three Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1074143
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; Mg4Si7; Mg-Si
OSTI Identifier:
1705860
DOI:
https://doi.org/10.17188/1705860

Citation Formats

The Materials Project. Materials Data on Mg4Si7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705860.
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The Materials Project. Materials Data on Mg4Si7 by Materials Project. United States. doi:https://doi.org/10.17188/1705860
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The Materials Project. 2020. "Materials Data on Mg4Si7 by Materials Project". United States. doi:https://doi.org/10.17188/1705860. https://www.osti.gov/servlets/purl/1705860. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1705860,
title = {Materials Data on Mg4Si7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4Si7 is Magnesium tetraboride-like structured and 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 11-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.20 Å. In the second Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.73 Å. In the third 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 2.85–3.10 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.31 Å) and one longer (3.37 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.29 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.21 Å. In the seventh 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 2.83–3.06 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.17 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.38 Å) and two longer (2.42 Å) Si–Si bond lengths. 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 2.41–2.47 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.79 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.36 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to one Mg and five Si atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.54 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.37 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four 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 8-coordinate geometry to five Mg and three Si atoms.},
doi = {10.17188/1705860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1705860
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