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Title: Materials Data on CIF3 by Materials Project

Abstract

CF3I crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight CF3I ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a trigonal non-coplanar geometry to one I1- and three F1- atoms. The C–I bond length is 2.17 Å. All C–F bond lengths are 1.35 Å. I1- is bonded in a 2-coordinate geometry to one C4+ and one F1- atom. The I–F bond length is 3.73 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556845
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CIF3; C-F-I
OSTI Identifier:
1269570
DOI:
10.17188/1269570

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CIF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269570.
Persson, Kristin, & Project, Materials. Materials Data on CIF3 by Materials Project. United States. doi:10.17188/1269570.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CIF3 by Materials Project". United States. doi:10.17188/1269570. https://www.osti.gov/servlets/purl/1269570. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269570,
title = {Materials Data on CIF3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CF3I crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight CF3I ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a trigonal non-coplanar geometry to one I1- and three F1- atoms. The C–I bond length is 2.17 Å. All C–F bond lengths are 1.35 Å. I1- is bonded in a 2-coordinate geometry to one C4+ and one F1- atom. The I–F bond length is 3.73 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1269570},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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