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Title: Materials Data on Mg5Si6 by Materials Project

Abstract

Mg5Si6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to eight Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.96–3.13 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. Both Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.98–3.11 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.39 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mgmore » and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.09 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.99 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.09 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.04 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. The Mg–Mg bond length is 3.34 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.04 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.04 Å. There are twelve 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 (2.49 Å) and one longer (2.61 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. All Si–Si bond lengths are 2.54 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are two shorter (2.52 Å) and one longer (2.57 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the tenth Si site, Si is bonded to four Mg and four Si atoms to form distorted edge-sharing SiMg4Si4 hexagonal bipyramids. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1075502
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; Mg5Si6; Mg-Si
OSTI Identifier:
1749260
DOI:
https://doi.org/10.17188/1749260

Citation Formats

The Materials Project. Materials Data on Mg5Si6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749260.
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The Materials Project. Materials Data on Mg5Si6 by Materials Project. United States. doi:https://doi.org/10.17188/1749260
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The Materials Project. 2020. "Materials Data on Mg5Si6 by Materials Project". United States. doi:https://doi.org/10.17188/1749260. https://www.osti.gov/servlets/purl/1749260. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1749260,
title = {Materials Data on Mg5Si6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5Si6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to eight Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.96–3.13 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. Both Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.98–3.11 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.39 Å. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.09 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.99 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.09 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.04 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. The Mg–Mg bond length is 3.34 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.04 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.04 Å. There are twelve 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 (2.49 Å) and one longer (2.61 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. All Si–Si bond lengths are 2.54 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are two shorter (2.52 Å) and one longer (2.57 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the tenth Si site, Si is bonded to four Mg and four Si atoms to form distorted edge-sharing SiMg4Si4 hexagonal bipyramids. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.},
doi = {10.17188/1749260},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1749260
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