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Title: Materials Data on Mg5Si6 by Materials Project

Abstract

Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.80 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.21 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.92 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.26 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In themore » second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.51 Å. In the fourth Si site, Si is bonded to three Mg and four Si atoms to form a mixture of distorted edge and corner-sharing SiMg3Si4 hexagonal pyramids. There are a spread of Si–Si bond distances ranging from 2.37–2.60 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to seven Mg and three equivalent Si atoms.« less

Publication Date:
Other Number(s):
mp-1075479
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; Mg5Si6; Mg-Si
OSTI Identifier:
1752724
DOI:
https://doi.org/10.17188/1752724

Citation Formats

The Materials Project. Materials Data on Mg5Si6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752724.
The Materials Project. Materials Data on Mg5Si6 by Materials Project. United States. doi:https://doi.org/10.17188/1752724
The Materials Project. 2020. "Materials Data on Mg5Si6 by Materials Project". United States. doi:https://doi.org/10.17188/1752724. https://www.osti.gov/servlets/purl/1752724. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752724,
title = {Materials Data on Mg5Si6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.80 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.21 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.92 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.26 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.51 Å. In the fourth Si site, Si is bonded to three Mg and four Si atoms to form a mixture of distorted edge and corner-sharing SiMg3Si4 hexagonal pyramids. There are a spread of Si–Si bond distances ranging from 2.37–2.60 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to seven Mg and three equivalent Si atoms.},
doi = {10.17188/1752724},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}