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Title: Materials Data on Mg6Si5 by Materials Project

Abstract

Mg6Si5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Mg6Si5 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.79 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.85 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.12 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.90 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.09 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.13 Å. In the seventh Mg2+ site,more » Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are four shorter (2.93 Å) and four longer (2.97 Å) Mg–Si bond lengths. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the ninth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.60 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.83 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si+2.40- atoms. There are two shorter (2.89 Å) and one longer (3.03 Å) Mg–Si bond lengths. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.39 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.38 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are two shorter (2.45 Å) and one longer (2.78 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.76 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.56 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to five Mg2+ and five Si+2.40- atoms. Both Si–Si bond lengths are 2.62 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1073992
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; Mg6Si5; Mg-Si
OSTI Identifier:
1694792
DOI:
https://doi.org/10.17188/1694792

Citation Formats

The Materials Project. Materials Data on Mg6Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694792.
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The Materials Project. Materials Data on Mg6Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1694792
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The Materials Project. 2020. "Materials Data on Mg6Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1694792. https://www.osti.gov/servlets/purl/1694792. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1694792,
title = {Materials Data on Mg6Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6Si5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Mg6Si5 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.79 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.85 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.12 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.90 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.09 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.13 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are four shorter (2.93 Å) and four longer (2.97 Å) Mg–Si bond lengths. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the ninth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.60 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.83 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si+2.40- atoms. There are two shorter (2.89 Å) and one longer (3.03 Å) Mg–Si bond lengths. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.39 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.38 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are two shorter (2.45 Å) and one longer (2.78 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.76 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.56 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to five Mg2+ and five Si+2.40- atoms. Both Si–Si bond lengths are 2.62 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms.},
doi = {10.17188/1694792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1694792
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