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Title: Materials Data on U5PS4 by Materials Project

Abstract

U5PS4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six S atoms to form a mixture of edge and corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.73 Å) and three longer (2.74 Å) U–S bond lengths. In the second U site, U is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–S bond lengths are 2.74 Å. In the third U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of edge and corner-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.75 Å. All U–S bond lengths are 2.75 Å. P is bonded to six equivalent U atoms to form PU6 octahedra that share corners with six equivalent SU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent S sites. In the first Smore » site, S is bonded to six U atoms to form SU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent PU6 octahedra, and edges with nine SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six U atoms to form a mixture of edge and corner-sharing SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1216840
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; U5PS4; P-S-U
OSTI Identifier:
1729436
DOI:
https://doi.org/10.17188/1729436

Citation Formats

The Materials Project. Materials Data on U5PS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729436.
The Materials Project. Materials Data on U5PS4 by Materials Project. United States. doi:https://doi.org/10.17188/1729436
The Materials Project. 2020. "Materials Data on U5PS4 by Materials Project". United States. doi:https://doi.org/10.17188/1729436. https://www.osti.gov/servlets/purl/1729436. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729436,
title = {Materials Data on U5PS4 by Materials Project},
author = {The Materials Project},
abstractNote = {U5PS4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six S atoms to form a mixture of edge and corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.73 Å) and three longer (2.74 Å) U–S bond lengths. In the second U site, U is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing US6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–S bond lengths are 2.74 Å. In the third U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of edge and corner-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.75 Å. All U–S bond lengths are 2.75 Å. P is bonded to six equivalent U atoms to form PU6 octahedra that share corners with six equivalent SU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent S sites. In the first S site, S is bonded to six U atoms to form SU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent PU6 octahedra, and edges with nine SU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six U atoms to form a mixture of edge and corner-sharing SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1729436},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}