Materials Data on CsCuS4 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1192829
- Report Number(s):
- mp-18003
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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