Materials Data on CuNiO2 by Materials Project
NiCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.09 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Cu–O bond lengths are 2.14 Å. O2- is bonded to three equivalent Ni2+ and three equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1742217
- Report Number(s):
- mp-1225749
- Country of Publication:
- United States
- Language:
- English
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