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Title: Materials Data on C6IF7 by Materials Project

Abstract

(CF)5CIF2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of forty fluoromethane molecules; four CIF2 clusters; and two CIF2 ribbons oriented in the (1, 0, 0) direction. In each CIF2 cluster, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 2-coordinate geometry to one C+1.33+ and two F1- atoms. There are one shorter (2.00 Å) and one longer (2.07 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one I1- atom. In each CIF2 ribbon, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 4-coordinate geometry to one C+1.33+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.78 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- ismore » bonded in a 1-coordinate geometry to two equivalent I1- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214405
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; C6IF7; C-F-I
OSTI Identifier:
1685226
DOI:
https://doi.org/10.17188/1685226

Citation Formats

The Materials Project. Materials Data on C6IF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685226.
The Materials Project. Materials Data on C6IF7 by Materials Project. United States. doi:https://doi.org/10.17188/1685226
The Materials Project. 2020. "Materials Data on C6IF7 by Materials Project". United States. doi:https://doi.org/10.17188/1685226. https://www.osti.gov/servlets/purl/1685226. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685226,
title = {Materials Data on C6IF7 by Materials Project},
author = {The Materials Project},
abstractNote = {(CF)5CIF2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of forty fluoromethane molecules; four CIF2 clusters; and two CIF2 ribbons oriented in the (1, 0, 0) direction. In each CIF2 cluster, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 2-coordinate geometry to one C+1.33+ and two F1- atoms. There are one shorter (2.00 Å) and one longer (2.07 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one I1- atom. In each CIF2 ribbon, C+1.33+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. I1- is bonded in a 4-coordinate geometry to one C+1.33+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.00–2.78 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent I1- atoms.},
doi = {10.17188/1685226},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}