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Title: Materials Data on KUCuS3 by Materials Project

Abstract

KUCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.65 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with two equivalent US6 octahedra, edges with two equivalent US6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.71 Å) and two longer (2.72 Å) U–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent US6 octahedra. There are two shorter (2.31 Å) and two longer (2.39 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent U4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent U4+, and two equivalent Cu1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-13349
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; KUCuS3; Cu-K-S-U
OSTI Identifier:
1189534
DOI:
https://doi.org/10.17188/1189534

Citation Formats

The Materials Project. Materials Data on KUCuS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1189534.
The Materials Project. Materials Data on KUCuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1189534
The Materials Project. 2020. "Materials Data on KUCuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1189534. https://www.osti.gov/servlets/purl/1189534. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1189534,
title = {Materials Data on KUCuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {KUCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.65 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with two equivalent US6 octahedra, edges with two equivalent US6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.71 Å) and two longer (2.72 Å) U–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent US6 octahedra. There are two shorter (2.31 Å) and two longer (2.39 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent U4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent U4+, and two equivalent Cu1+ atoms.},
doi = {10.17188/1189534},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}