Materials Data on CuB2(CN)8 by Materials Project
(B)2Cu(CN)6(CN)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four boron molecules, four hydrogen cyanide molecules, and two Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (1.98 Å) and two longer (2.45 Å) Cu–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C2+ atom.
- 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:
- 1274482
- Report Number(s):
- mp-568532
- Country of Publication:
- United States
- Language:
- English
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