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Title: Materials Data on Mg9Si5 by Materials Project

Abstract

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.10 Å. There are one shorter (1.92 Å) and one longer (2.68 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.01–2.82 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.23–3.13 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.22 Å) and one longer (2.82 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.30–3.19 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.08 Å) and one longer (2.56 Å) Mg–Mg bond lengths. There are a spreadmore » of Mg–Si bond distances ranging from 2.62–2.71 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and three Si atoms. The Mg–Mg bond length is 2.30 Å. There are two shorter (2.44 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.38–2.85 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.06 Å) and one longer (2.90 Å) Mg–Si bond lengths. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Mg–Mg bond length is 2.12 Å. The Mg–Si bond length is 1.82 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.75–3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.96–3.28 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and one Si atom. The Mg–Mg bond length is 2.09 Å. The Mg–Si bond length is 2.73 Å. In the twelfth Mg site, Mg is bonded in a distorted bent 150 degrees geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.00–2.77 Å. In the thirteenth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Si bond length is 2.47 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.22–2.84 Å. In the fifteenth Mg site, Mg is bonded in a 1-coordinate geometry to two Mg and one Si atom. The Mg–Si bond length is 2.52 Å. In the sixteenth Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.07 Å) and one longer (2.85 Å) Mg–Si bond lengths. In the seventeenth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Mg–Si bond length is 2.26 Å. In the eighteenth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and two Si atoms. There are one shorter (2.59 Å) and one longer (2.94 Å) Mg–Si bond lengths. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a distorted bent 150 degrees geometry to two Mg and one Si atom. The Si–Si bond length is 2.35 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to six Mg and one Si atom. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the fourth Si site, Si is bonded in a 1-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.25 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms. In the sixth Si site, Si is bonded in a 1-coordinate geometry to six Mg atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to three Mg and one Si atom. In the eighth Si site, Si is bonded in a distorted linear geometry to three Mg atoms. In the ninth Si site, Si is bonded in a 1-coordinate geometry to two Mg atoms. In the tenth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1074095
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; Mg9Si5; Mg-Si
OSTI Identifier:
1666668
DOI:
https://doi.org/10.17188/1666668

Citation Formats

The Materials Project. Materials Data on Mg9Si5 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1666668.
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The Materials Project. Materials Data on Mg9Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1666668
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The Materials Project. 2018. "Materials Data on Mg9Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1666668. https://www.osti.gov/servlets/purl/1666668. Pub date:Sat Mar 24 00:00:00 EDT 2018
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@article{osti_1666668,
title = {Materials Data on Mg9Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.10 Å. There are one shorter (1.92 Å) and one longer (2.68 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.01–2.82 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.23–3.13 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.22 Å) and one longer (2.82 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.30–3.19 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.08 Å) and one longer (2.56 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.62–2.71 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and three Si atoms. The Mg–Mg bond length is 2.30 Å. There are two shorter (2.44 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.38–2.85 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.06 Å) and one longer (2.90 Å) Mg–Si bond lengths. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Mg–Mg bond length is 2.12 Å. The Mg–Si bond length is 1.82 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.75–3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.96–3.28 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and one Si atom. The Mg–Mg bond length is 2.09 Å. The Mg–Si bond length is 2.73 Å. In the twelfth Mg site, Mg is bonded in a distorted bent 150 degrees geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.00–2.77 Å. In the thirteenth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Si bond length is 2.47 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to two Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.22–2.84 Å. In the fifteenth Mg site, Mg is bonded in a 1-coordinate geometry to two Mg and one Si atom. The Mg–Si bond length is 2.52 Å. In the sixteenth Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.07 Å) and one longer (2.85 Å) Mg–Si bond lengths. In the seventeenth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Mg–Si bond length is 2.26 Å. In the eighteenth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and two Si atoms. There are one shorter (2.59 Å) and one longer (2.94 Å) Mg–Si bond lengths. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a distorted bent 150 degrees geometry to two Mg and one Si atom. The Si–Si bond length is 2.35 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to six Mg and one Si atom. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the fourth Si site, Si is bonded in a 1-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.25 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms. In the sixth Si site, Si is bonded in a 1-coordinate geometry to six Mg atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to three Mg and one Si atom. In the eighth Si site, Si is bonded in a distorted linear geometry to three Mg atoms. In the ninth Si site, Si is bonded in a 1-coordinate geometry to two Mg atoms. In the tenth Si site, Si is bonded in a 1-coordinate geometry to three Mg atoms.},
doi = {10.17188/1666668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {3}
}
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DOI: https://doi.org/10.17188/1666668
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