U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsCuS4 by Materials Project
Abstract
CsCuS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eleven S+0.50- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.11 Å. Cu1+ is bonded to four S+0.50- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. There are four inequivalent S+0.50- sites. In the first S+0.50- site, S+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two S+0.50- atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) S–S bond lengths. In the second S+0.50- site, S+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms. In the third S+0.50- site, S+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom. In the fourth S+0.50- site, S+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom.
- Publication Date:
- Other Number(s):
- mp-18003
- 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; Cs-Cu-S; CsCuS4; crystal structure
- OSTI Identifier:
- 1192829
- DOI:
- https://doi.org/10.17188/1192829
Citation Formats
Materials Data on CsCuS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192829.
Materials Data on CsCuS4 by Materials Project. United States. doi:https://doi.org/10.17188/1192829
2020.
"Materials Data on CsCuS4 by Materials Project". United States. doi:https://doi.org/10.17188/1192829. https://www.osti.gov/servlets/purl/1192829. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192829,
title = {Materials Data on CsCuS4 by Materials Project},
abstractNote = {CsCuS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eleven S+0.50- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.11 Å. Cu1+ is bonded to four S+0.50- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. There are four inequivalent S+0.50- sites. In the first S+0.50- site, S+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two S+0.50- atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) S–S bond lengths. In the second S+0.50- site, S+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms. In the third S+0.50- site, S+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom. In the fourth S+0.50- site, S+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom.},
doi = {10.17188/1192829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}