U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-1223513
- 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; Cu-K-S; KCuS3; crystal structure
- OSTI Identifier:
- 1688078
- DOI:
- https://doi.org/10.17188/1688078
Citation Formats
Materials Data on KCuS3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1688078.
Materials Data on KCuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1688078
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 04:00:00 UTC 2019
@article{osti_1688078,
title = {Materials Data on KCuS3 by 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}
}