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Title: Materials Data on Mg6Si5 by Materials Project

Abstract

Mg6Si5 crystallizes in the triclinic P1 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 2.75 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 2.77–2.88 Å. In the third 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 2.78–2.94 Å. In the fourth 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 2.76–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.18 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the seventh Mg2+ site,more » 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 2.80–3.00 Å. In the eighth 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 2.79–3.01 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to two Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (3.10 Å) Mg–Si bond lengths. 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 2.74–3.00 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 2.84 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.73 Å. 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 (2.37 Å) and one longer (2.42 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 2.39 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to three Mg2+ and three Si+2.40- atoms. There are two shorter (2.42 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fifth 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 a spread of Si–Si bond distances ranging from 2.44–2.57 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 a spread of Si–Si bond distances ranging from 2.49–2.52 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five 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 three Mg2+ and four Si+2.40- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1073876
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:
1745772
DOI:
https://doi.org/10.17188/1745772

Citation Formats

The Materials Project. Materials Data on Mg6Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745772.
The Materials Project. Materials Data on Mg6Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1745772
The Materials Project. 2020. "Materials Data on Mg6Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1745772. https://www.osti.gov/servlets/purl/1745772. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745772,
title = {Materials Data on Mg6Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6Si5 crystallizes in the triclinic P1 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 2.75 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 2.77–2.88 Å. In the third 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 2.78–2.94 Å. In the fourth 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 2.76–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.18 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the seventh 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 2.80–3.00 Å. In the eighth 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 2.79–3.01 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to two Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (3.10 Å) Mg–Si bond lengths. 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 2.74–3.00 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 2.84 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.73 Å. 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 (2.37 Å) and one longer (2.42 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 2.39 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to three Mg2+ and three Si+2.40- atoms. There are two shorter (2.42 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fifth 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 a spread of Si–Si bond distances ranging from 2.44–2.57 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 a spread of Si–Si bond distances ranging from 2.49–2.52 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five 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 three Mg2+ and four Si+2.40- atoms.},
doi = {10.17188/1745772},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}