Materials Data on Cu3N by Materials Project
Cu3N crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Cu3N sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in an L-shaped geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 2.05 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.89 Å. N3- is bonded to six Cu1+ atoms to form a mixture of edge and corner-sharing NCu6 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:
- 1742881
- Report Number(s):
- mp-1225758
- Country of Publication:
- United States
- Language:
- English
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