Materials Data on CIN2(O2F)3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269103· OSTI ID:1269103

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: 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: 1269103
• Report Number(s): mp-555996
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-I-N-O
CIN2(O2F)3
crystal structure