Materials Data on Ba(Cu2As)2 by Materials Project
Ba(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form edge-sharing BaAs6 octahedra. All Ba–As bond lengths are 3.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.49 Å. In the second Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.79 Å) Cu–As bond lengths. As3- is bonded in a 10-coordinate geometry to three equivalent Ba2+ and seven 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:
- 1191541
- Report Number(s):
- mp-16052
- Country of Publication:
- United States
- Language:
- English
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