DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mg2Si3 by Materials Project

Abstract

Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.00 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.78 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.96 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.77–2.99 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.27 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 7-coordinate geometrymore » to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.06 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.97 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.47 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are one shorter (2.57 Å) and one longer (2.72 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.48 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.45 Å) and one longer (2.67 Å) Si–Si bond lengths. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.63 Å. In the seventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. In the ninth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. In the tenth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to six Mg2+ and one Si+1.33- atom.« less

Publication Date:
Other Number(s):
mp-1073121
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; Mg2Si3; Mg-Si
OSTI Identifier:
1752803
DOI:
https://doi.org/10.17188/1752803

Citation Formats

The Materials Project. Materials Data on Mg2Si3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752803.
The Materials Project. Materials Data on Mg2Si3 by Materials Project. United States. doi:https://doi.org/10.17188/1752803
The Materials Project. 2020. "Materials Data on Mg2Si3 by Materials Project". United States. doi:https://doi.org/10.17188/1752803. https://www.osti.gov/servlets/purl/1752803. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752803,
title = {Materials Data on Mg2Si3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.00 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.78 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.96 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form distorted edge-sharing MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.77–2.99 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.27 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.06 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.97 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.47 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are one shorter (2.57 Å) and one longer (2.72 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.48 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.45 Å) and one longer (2.67 Å) Si–Si bond lengths. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.63 Å. In the seventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. In the ninth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. In the tenth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to six Mg2+ and one Si+1.33- atom.},
doi = {10.17188/1752803},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}