U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CIN2(O2F)3 by Materials Project
Abstract
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 ismore »
- Publication Date:
- Other Number(s):
- mp-555996
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-F-I-N-O; CIN2(O2F)3; crystal structure
- OSTI Identifier:
- 1269103
- DOI:
- https://doi.org/10.17188/1269103
Citation Formats
Materials Data on CIN2(O2F)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269103.
Materials Data on CIN2(O2F)3 by Materials Project. United States. doi:https://doi.org/10.17188/1269103
2020.
"Materials Data on CIN2(O2F)3 by Materials Project". United States. doi:https://doi.org/10.17188/1269103. https://www.osti.gov/servlets/purl/1269103. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269103,
title = {Materials Data on CIN2(O2F)3 by Materials Project},
abstractNote = {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.},
doi = {10.17188/1269103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}