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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 three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.98 Å. In the second 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 2.66–3.12 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.94 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.17 Å. In the seventh Mg2+ site,more » 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 2.65–2.93 Å. In the eighth 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 2.78–3.25 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.60–2.79 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 Å. In the eleventh 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 2.65–3.17 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are one shorter (2.70 Å) and two longer (2.78 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 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.40 Å. In the second 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 2.43–2.53 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to six Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.54 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.40 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.41 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.42 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.41 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to seven Mg2+ atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Mg2+ and two Si+2.40- atoms.« less

Publication Date:
Other Number(s):
mp-1073927
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:
1723101
DOI:
https://doi.org/10.17188/1723101

Citation Formats

The Materials Project. Materials Data on Mg6Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1723101.
The Materials Project. Materials Data on Mg6Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1723101
The Materials Project. 2020. "Materials Data on Mg6Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1723101. https://www.osti.gov/servlets/purl/1723101. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1723101,
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 three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.98 Å. In the second 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 2.66–3.12 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.94 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.17 Å. In the seventh 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 2.65–2.93 Å. In the eighth 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 2.78–3.25 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.60–2.79 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 Å. In the eleventh 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 2.65–3.17 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si+2.40- atoms. There are one shorter (2.70 Å) and two longer (2.78 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 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.40 Å. In the second 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 2.43–2.53 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to six Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.54 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.40 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.41 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.42 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.41 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to seven Mg2+ atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Mg2+ and two Si+2.40- atoms.},
doi = {10.17188/1723101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}