U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1216840
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; P-S-U; U5PS4; crystal structure
- OSTI Identifier:
- 1729436
- DOI:
- https://doi.org/10.17188/1729436
Citation Formats
Materials Data on U5PS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1729436.
Materials Data on U5PS4 by Materials Project. United States. doi:https://doi.org/10.17188/1729436
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 04:00:00 UTC 2020
@article{osti_1729436,
title = {Materials Data on U5PS4 by 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}
}