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Title: Materials Data on Mg6Si5 by Materials Project

Abstract

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.23 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 2.71–2.75 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Si+2.40- atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.89–2.95 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.57–3.19 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.25 Å. In the seventh Mg2+ site, Mg2+ is bonded inmore » a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.98–3.20 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.25 Å. In the ninth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.81 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 2.87–3.05 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.91 Å. In the twelfth 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 2.62–3.14 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. Both Si–Si bond lengths are 2.43 Å. 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 2.37 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.54 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.61 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 5-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.55 Å) and one longer (2.66 Å) Si–Si bond lengths. In the sixth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.58 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms.« less

Publication Date:
Other Number(s):
mp-1073916
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mg6Si5; Mg-Si
OSTI Identifier:
1677014
DOI:
https://doi.org/10.17188/1677014

Citation Formats

The Materials Project. Materials Data on Mg6Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677014.
The Materials Project. Materials Data on Mg6Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1677014
The Materials Project. 2020. "Materials Data on Mg6Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1677014. https://www.osti.gov/servlets/purl/1677014. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677014,
title = {Materials Data on Mg6Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.23 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 2.71–2.75 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Si+2.40- atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.89–2.95 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.57–3.19 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.25 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.98–3.20 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.25 Å. In the ninth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.81 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 2.87–3.05 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.91 Å. In the twelfth 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 2.62–3.14 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. Both Si–Si bond lengths are 2.43 Å. 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 2.37 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.54 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.61 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 5-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.55 Å) and one longer (2.66 Å) Si–Si bond lengths. In the sixth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.58 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms.},
doi = {10.17188/1677014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}