Materials Data on BaCuAs by Materials Project
BaCuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ba–As bond lengths are 3.43 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.53 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ 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:
- 1316947
- Report Number(s):
- mp-9898
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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