Materials Data on CuNiO2 by Materials Project
NiCuO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m 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 octahedra tilt angles range from 5–6°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. 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 octahedra tilt angles range from 5–6°. There are two shorter (1.97 Å) and four longer (2.26 Å) Cu–O bond lengths. O2- is bonded to three equivalent Ni2+ and three equivalent Cu2+ atoms to form a mixture of edge and corner-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:
- 1723453
- Report Number(s):
- mp-1178369
- Country of Publication:
- United States
- Language:
- English
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