Materials Data on CrH18I7N6 by Materials Project
Cr(NH3)6(I)7 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Cr(NH3)6 clusters and four I clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six N+2.33- atoms. All Cr–N bond lengths are 2.10 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- 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. In the second N+2.33- site, N+2.33- 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 five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In two of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 3.37 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.87 Å. In two of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.94 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- 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:
- 1291301
- Report Number(s):
- mp-758907
- Country of Publication:
- United States
- Language:
- English
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