Materials Data on Cu3As by Materials Project
Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six equivalent As3- atoms to form distorted face-sharing CuAs6 octahedra. All Cu–As bond lengths are 2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.55 Å. In the third Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to one Cu1+ and four equivalent As3- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–As bond distances ranging from 2.42–2.96 Å. As3- is bonded in a 12-coordinate geometry to twelve Cu1+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1293482
- Report Number(s):
- mp-7634
- Country of Publication:
- United States
- Language:
- English
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