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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 distorted bent 120 degrees geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.50 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.39 Å. There are a spread of Mg–Si bond distances ranging from 2.16–3.18 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.84 Å) and one longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.28–3.28 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and three Si atoms. There are a spreadmore » of Mg–Si bond distances ranging from 2.48–3.05 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.55–3.11 Å. In the seventh 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 2.52–3.10 Å. In the eighth 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 2.31–2.78 Å. In the ninth 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 2.29–2.93 Å. In the tenth 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 2.47–3.02 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 (2.08 Å) and one longer (2.35 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to one Mg and two Si atoms. There are one shorter (2.19 Å) and one longer (2.77 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.15–2.50 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.17–2.68 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.83 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Si–Si bond length is 2.25 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.63 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 2.29 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the tenth Si site, Si is bonded in a distorted bent 120 degrees geometry to four Mg and one Si atom. In the eleventh Si site, Si is bonded in a 4-coordinate geometry to one Mg and three Si atoms. The Si–Si bond length is 2.04 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.25 Å. In the thirteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the fourteenth Si site, Si is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the fifteenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and two Si atoms. The Si–Si bond length is 2.54 Å. In the sixteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and two Si atoms. In the seventeenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.11 Å. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1075635
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; Mg5Si9; Mg-Si
OSTI Identifier:
1748979
DOI:
https://doi.org/10.17188/1748979

Citation Formats

The Materials Project. Materials Data on Mg5Si9 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1748979.
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The Materials Project. Materials Data on Mg5Si9 by Materials Project. United States. doi:https://doi.org/10.17188/1748979
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The Materials Project. 2018. "Materials Data on Mg5Si9 by Materials Project". United States. doi:https://doi.org/10.17188/1748979. https://www.osti.gov/servlets/purl/1748979. Pub date:Sat Mar 24 00:00:00 EDT 2018
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@article{osti_1748979,
title = {Materials Data on Mg5Si9 by Materials Project},
author = {The 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 distorted bent 120 degrees geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.50 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.39 Å. There are a spread of Mg–Si bond distances ranging from 2.16–3.18 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.84 Å) and one longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.28–3.28 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.48–3.05 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.55–3.11 Å. In the seventh 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 2.52–3.10 Å. In the eighth 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 2.31–2.78 Å. In the ninth 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 2.29–2.93 Å. In the tenth 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 2.47–3.02 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 (2.08 Å) and one longer (2.35 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to one Mg and two Si atoms. There are one shorter (2.19 Å) and one longer (2.77 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.15–2.50 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to two Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.17–2.68 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.83 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Si–Si bond length is 2.25 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to two Mg and three Si atoms. The Si–Si bond length is 2.63 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 2.29 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the tenth Si site, Si is bonded in a distorted bent 120 degrees geometry to four Mg and one Si atom. In the eleventh Si site, Si is bonded in a 4-coordinate geometry to one Mg and three Si atoms. The Si–Si bond length is 2.04 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.25 Å. In the thirteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the fourteenth Si site, Si is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the fifteenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and two Si atoms. The Si–Si bond length is 2.54 Å. In the sixteenth Si site, Si is bonded in a 2-coordinate geometry to two Mg and two Si atoms. In the seventeenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.11 Å. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.},
doi = {10.17188/1748979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {3}
}
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DOI: https://doi.org/10.17188/1748979
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