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Title: Materials Data on Mg5Si9 by Materials Project

Abstract

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 2.64 Å. There are a spread of Mg–Si bond distances ranging from 2.35–3.02 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.43 Å. There are a spread of Mg–Si bond distances ranging from 2.42–2.96 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.81 Å) and one longer (2.82 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.93–3.16 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.47–2.83 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.38–2.88more » Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.38–2.92 Å. In the seventh 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 2.52–3.00 Å. In the eighth 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 2.13–2.73 Å. In the ninth 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 2.44–2.68 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.32–3.10 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to two Mg and two Si atoms. There are one shorter (2.06 Å) and one longer (2.31 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to two Mg and two Si atoms. There are one shorter (2.18 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a distorted single-bond geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.51 Å. In the fourth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.09–2.55 Å. In the fifth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.01–2.68 Å. In the sixth Si site, Si is bonded in a distorted single-bond geometry to two Mg and one Si atom. The Si–Si bond length is 2.75 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two Mg and two Si atoms. The Si–Si bond length is 2.33 Å. In the eighth Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Si–Si bond length is 2.27 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to one Mg and three Si atoms. In the tenth Si site, Si is bonded in a 2-coordinate geometry to four Mg and one Si atom. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to one Mg and one Si atom. In the twelfth Si site, Si is bonded in a 2-coordinate geometry to three Si atoms. The Si–Si bond length is 2.06 Å. In the thirteenth Si site, Si is bonded in a 3-coordinate geometry to three Mg atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg atoms. In the sixteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the seventeenth Si site, Si is bonded in a 2-coordinate geometry to three Mg and one Si atom. In the eighteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms.« less

Publication Date:
Other Number(s):
mp-1075717
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Mg-Si; Mg5Si9; crystal structure
OSTI Identifier:
1736446
DOI:
https://doi.org/10.17188/1736446

Citation Formats

Materials Data on Mg5Si9 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1736446.
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Materials Data on Mg5Si9 by Materials Project. United States. doi:https://doi.org/10.17188/1736446
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2018. "Materials Data on Mg5Si9 by Materials Project". United States. doi:https://doi.org/10.17188/1736446. https://www.osti.gov/servlets/purl/1736446. Pub date:Sun Mar 25 04:00:00 UTC 2018
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@article{osti_1736446,
title = {Materials Data on Mg5Si9 by Materials Project},
abstractNote = {Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 2.64 Å. There are a spread of Mg–Si bond distances ranging from 2.35–3.02 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.43 Å. There are a spread of Mg–Si bond distances ranging from 2.42–2.96 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.81 Å) and one longer (2.82 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.93–3.16 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.47–2.83 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.38–2.88 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.38–2.92 Å. In the seventh 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 2.52–3.00 Å. In the eighth 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 2.13–2.73 Å. In the ninth 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 2.44–2.68 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.32–3.10 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to two Mg and two Si atoms. There are one shorter (2.06 Å) and one longer (2.31 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to two Mg and two Si atoms. There are one shorter (2.18 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a distorted single-bond geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.51 Å. In the fourth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.09–2.55 Å. In the fifth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.01–2.68 Å. In the sixth Si site, Si is bonded in a distorted single-bond geometry to two Mg and one Si atom. The Si–Si bond length is 2.75 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two Mg and two Si atoms. The Si–Si bond length is 2.33 Å. In the eighth Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Si–Si bond length is 2.27 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to one Mg and three Si atoms. In the tenth Si site, Si is bonded in a 2-coordinate geometry to four Mg and one Si atom. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to one Mg and one Si atom. In the twelfth Si site, Si is bonded in a 2-coordinate geometry to three Si atoms. The Si–Si bond length is 2.06 Å. In the thirteenth Si site, Si is bonded in a 3-coordinate geometry to three Mg atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg atoms. In the sixteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the seventeenth Si site, Si is bonded in a 2-coordinate geometry to three Mg and one Si atom. In the eighteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms.},
doi = {10.17188/1736446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {3}
}
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DOI: https://doi.org/10.17188/1736446
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