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Title: Materials Data on Ba2Si by Materials Project

Abstract

Ba2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (3.38 Å) and two longer (3.62 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing BaSi4 tetrahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.42 Å. Si4- is bonded in a 7-coordinate geometry to seven Ba2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-9905
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; Ba2Si; Ba-Si
OSTI Identifier:
1316965
DOI:
https://doi.org/10.17188/1316965

Citation Formats

The Materials Project. Materials Data on Ba2Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316965.
The Materials Project. Materials Data on Ba2Si by Materials Project. United States. doi:https://doi.org/10.17188/1316965
The Materials Project. 2020. "Materials Data on Ba2Si by Materials Project". United States. doi:https://doi.org/10.17188/1316965. https://www.osti.gov/servlets/purl/1316965. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1316965,
title = {Materials Data on Ba2Si by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (3.38 Å) and two longer (3.62 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing BaSi4 tetrahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.42 Å. Si4- is bonded in a 7-coordinate geometry to seven Ba2+ atoms.},
doi = {10.17188/1316965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}