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Title: Materials Data on U2FeSe5 by Materials Project

Abstract

U2FeSe5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.20 Å. Fe3+ is bonded to six Se2- atoms to form corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.61 Å) and two longer (2.62 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent U+3.50+ atoms to form distorted edge-sharing SeU4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent U+3.50+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Fe3+ atoms.

Publication Date:
Other Number(s):
mp-1188676
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; U2FeSe5; Fe-Se-U
OSTI Identifier:
1684227
DOI:
https://doi.org/10.17188/1684227

Citation Formats

The Materials Project. Materials Data on U2FeSe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684227.
The Materials Project. Materials Data on U2FeSe5 by Materials Project. United States. doi:https://doi.org/10.17188/1684227
The Materials Project. 2020. "Materials Data on U2FeSe5 by Materials Project". United States. doi:https://doi.org/10.17188/1684227. https://www.osti.gov/servlets/purl/1684227. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1684227,
title = {Materials Data on U2FeSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {U2FeSe5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.20 Å. Fe3+ is bonded to six Se2- atoms to form corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.61 Å) and two longer (2.62 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent U+3.50+ atoms to form distorted edge-sharing SeU4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent U+3.50+ and one Fe3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1684227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}