Materials Data on CuAsSe2 by Materials Project
CuAsSe2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.58 Å) Cu–Se bond lengths. As3+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.59 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one As3+ atom to form corner-sharing SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+ and three equivalent As3+ atoms to form corner-sharing SeCuAs3 tetrahedra.
- 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:
- 1204130
- Report Number(s):
- mp-29643
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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