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Title: Materials Data on Mg2Si by Materials Project

Abstract

Mg2Si 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 distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.82 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the third Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.69 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.02 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.74 Å. In the seventh Mg2+ site,more » Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.02 Å. In the eighth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted MgSi5 trigonal bipyramids that share corners with three equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, and an edgeedge with one MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-1074700
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; Mg2Si; Mg-Si
OSTI Identifier:
1724756
DOI:
https://doi.org/10.17188/1724756

Citation Formats

The Materials Project. Materials Data on Mg2Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724756.
The Materials Project. Materials Data on Mg2Si by Materials Project. United States. doi:https://doi.org/10.17188/1724756
The Materials Project. 2020. "Materials Data on Mg2Si by Materials Project". United States. doi:https://doi.org/10.17188/1724756. https://www.osti.gov/servlets/purl/1724756. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1724756,
title = {Materials Data on Mg2Si by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2Si 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 distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.82 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the third Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.69 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.02 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.74 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.02 Å. In the eighth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted MgSi5 trigonal bipyramids that share corners with three equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, and an edgeedge with one MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ atoms.},
doi = {10.17188/1724756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Works referenced in this record:

Spark plasma sintering and thermoelectric evaluation of nanocrystalline magnesium silicide (Mg2Si)
journal, October 2012


The crystallographic orientation relationship between Al2O3 and MgAl2O4 in the composite material Al2O3/Al–Mg–Si alloy
journal, April 2007