Materials Data on TaCuN2 by Materials Project
CuTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent CuN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent CuN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ta–N bond lengths are 2.12 Å. Cu1+ is bonded to six equivalent N3- atoms to form CuN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent CuN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu–N bond lengths are 2.32 Å. N3- is bonded to three equivalent Ta5+ and three equivalent Cu1+ atoms to form a mixture of edge and corner-sharing NTa3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1317485
- Report Number(s):
- mp-999135
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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