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Title: Materials Data on KCuS3 by Materials Project

Abstract

KCuS3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five S+0.67- atoms. There are four shorter (3.08 Å) and one longer (3.16 Å) K–S bond lengths. Cu1+ is bonded to six S+0.67- atoms to form a mixture of distorted edge and corner-sharing CuS6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–S bond distances ranging from 2.28–2.56 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cu1+ atoms. In the second S+0.67- site, S+0.67- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the third S+0.67- site, S+0.67- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Cu1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1223513
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; KCuS3; Cu-K-S
OSTI Identifier:
1688078
DOI:
https://doi.org/10.17188/1688078

Citation Formats

The Materials Project. Materials Data on KCuS3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688078.
The Materials Project. Materials Data on KCuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1688078
The Materials Project. 2019. "Materials Data on KCuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1688078. https://www.osti.gov/servlets/purl/1688078. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1688078,
title = {Materials Data on KCuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCuS3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five S+0.67- atoms. There are four shorter (3.08 Å) and one longer (3.16 Å) K–S bond lengths. Cu1+ is bonded to six S+0.67- atoms to form a mixture of distorted edge and corner-sharing CuS6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–S bond distances ranging from 2.28–2.56 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cu1+ atoms. In the second S+0.67- site, S+0.67- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the third S+0.67- site, S+0.67- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Cu1+ atoms.},
doi = {10.17188/1688078},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}