Materials Data on CrCuH18Br5N6 by Materials Project
Cr(NH3)6CuBr5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two CuBr5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each CuBr5 cluster, Cu2+ is bonded in a trigonal bipyramidal geometry to five Br1- atoms. There are two shorter (2.47 Å) and three longer (2.58 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ 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:
- 1200092
- Report Number(s):
- mp-24429
- Country of Publication:
- United States
- Language:
- English
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