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Title: Materials Data on UFeS3 by Materials Project

Abstract

UFeS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–2.89 Å. Fe3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.28 Å) and four longer (2.34 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent U3+ and two equivalent Fe3+ atoms.

Publication Date:
Other Number(s):
mp-22667
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; UFeS3; Fe-S-U
OSTI Identifier:
1198878
DOI:
10.17188/1198878

Citation Formats

The Materials Project. Materials Data on UFeS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1198878.
The Materials Project. Materials Data on UFeS3 by Materials Project. United States. doi:10.17188/1198878.
The Materials Project. 2020. "Materials Data on UFeS3 by Materials Project". United States. doi:10.17188/1198878. https://www.osti.gov/servlets/purl/1198878. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1198878,
title = {Materials Data on UFeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {UFeS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–2.89 Å. Fe3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.28 Å) and four longer (2.34 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent U3+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1198878},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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