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Title: Materials Data on Ba3UFeS6 by Materials Project

Abstract

Ba3UFeS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.36 Å. U3+ is bonded to six equivalent S2- atoms to form distorted US6 pentagonal pyramids that share faces with two equivalent FeS6 octahedra. All U–S bond lengths are 2.70 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share faces with two equivalent US6 pentagonal pyramids. All Fe–S bond lengths are 2.57 Å. S2- is bonded to four equivalent Ba2+, one U3+, and one Fe3+ atom to form a mixture of distorted edge, corner, and face-sharing SBa4UFe octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

Authors:
Publication Date:
Other Number(s):
mp-1190569
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; Ba3UFeS6; Ba-Fe-S-U
OSTI Identifier:
1666640
DOI:
https://doi.org/10.17188/1666640

Citation Formats

The Materials Project. Materials Data on Ba3UFeS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666640.
The Materials Project. Materials Data on Ba3UFeS6 by Materials Project. United States. doi:https://doi.org/10.17188/1666640
The Materials Project. 2020. "Materials Data on Ba3UFeS6 by Materials Project". United States. doi:https://doi.org/10.17188/1666640. https://www.osti.gov/servlets/purl/1666640. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1666640,
title = {Materials Data on Ba3UFeS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3UFeS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.36 Å. U3+ is bonded to six equivalent S2- atoms to form distorted US6 pentagonal pyramids that share faces with two equivalent FeS6 octahedra. All U–S bond lengths are 2.70 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share faces with two equivalent US6 pentagonal pyramids. All Fe–S bond lengths are 2.57 Å. S2- is bonded to four equivalent Ba2+, one U3+, and one Fe3+ atom to form a mixture of distorted edge, corner, and face-sharing SBa4UFe octahedra. The corner-sharing octahedra tilt angles range from 0–65°.},
doi = {10.17188/1666640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}