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Title: Materials Data on Mg2Si3 by Materials Project

Abstract

Mg2Si3 is Magnesium tetraboride-like structured and 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 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 Å. In the second 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 2.78–3.00 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 2.86–3.13 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the fifth 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 2.67–2.99 Å. In the sixth 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 2.82–3.14 Å. In the seventh Mg2+ site, Mg2+ is bonded inmore » a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the eighth 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 2.74–3.04 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.55 Å. In the second 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 (2.46 Å) and two longer (2.49 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to two Mg2+ and four Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a distorted pentagonal pyramidal geometry to two Mg2+ and four Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.70 Å. In the sixth 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 (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.66 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are one shorter (2.49 Å) and one longer (2.62 Å) Si–Si bond lengths. In the ninth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.56 Å. In the tenth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1073130
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; Mg2Si3; Mg-Si
OSTI Identifier:
1663072
DOI:
https://doi.org/10.17188/1663072

Citation Formats

The Materials Project. Materials Data on Mg2Si3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663072.
The Materials Project. Materials Data on Mg2Si3 by Materials Project. United States. doi:https://doi.org/10.17188/1663072
The Materials Project. 2019. "Materials Data on Mg2Si3 by Materials Project". United States. doi:https://doi.org/10.17188/1663072. https://www.osti.gov/servlets/purl/1663072. Pub date:Mon Apr 01 00:00:00 EDT 2019
@article{osti_1663072,
title = {Materials Data on Mg2Si3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2Si3 is Magnesium tetraboride-like structured and 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 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 Å. In the second 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 2.78–3.00 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 2.86–3.13 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the fifth 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 2.67–2.99 Å. In the sixth 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 2.82–3.14 Å. In the seventh 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 2.79–3.10 Å. In the eighth 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 2.74–3.04 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.55 Å. In the second 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 (2.46 Å) and two longer (2.49 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to two Mg2+ and four Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a distorted pentagonal pyramidal geometry to two Mg2+ and four Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.70 Å. In the sixth 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 (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.66 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are one shorter (2.49 Å) and one longer (2.62 Å) Si–Si bond lengths. In the ninth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.56 Å. In the tenth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms.},
doi = {10.17188/1663072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {4}
}