Materials Data on CIN2(O2F)3 by Materials Project
CF3I(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four I(NO3)2 clusters. In each I(NO3)2 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.22 Å) and one longer (1.43 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one I5+ atom. The O–I bond length is 2.25 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one I5+ atom. The O–I bond length is 2.10 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. I5+ is bonded in a 2-coordinate geometry to two O2- atoms.
- 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:
- 1269103
- Report Number(s):
- mp-555996
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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