Materials Data on CrCuS2 by Materials Project
CuCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.79 Å) Cr–S bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are three shorter (2.16 Å) and one longer (2.77 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms.
- 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:
- 1732124
- Report Number(s):
- mp-1226246
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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