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Title: Materials Data on Ba3CrS5 by Materials Project

Abstract

Ba3CrS5 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.84 Å. Cr4+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. All Cr–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five equivalent Ba2+ and two equivalent Cr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-30903
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; Ba3CrS5; Ba-Cr-S
OSTI Identifier:
1205251
DOI:
https://doi.org/10.17188/1205251

Citation Formats

The Materials Project. Materials Data on Ba3CrS5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1205251.
The Materials Project. Materials Data on Ba3CrS5 by Materials Project. United States. doi:https://doi.org/10.17188/1205251
The Materials Project. 2017. "Materials Data on Ba3CrS5 by Materials Project". United States. doi:https://doi.org/10.17188/1205251. https://www.osti.gov/servlets/purl/1205251. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1205251,
title = {Materials Data on Ba3CrS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3CrS5 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.84 Å. Cr4+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. All Cr–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five equivalent Ba2+ and two equivalent Cr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms.},
doi = {10.17188/1205251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}