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Title: Materials Data on CCl3F by Materials Project

Abstract

CCl3F is Iron carbide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trichlorofluoromethane molecules. C4+ is bonded in a tetrahedral geometry to three Cl1- and one F1- atom. All C–Cl bond lengths are 1.77 Å. The C–F bond length is 1.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.

Publication Date:
Other Number(s):
mp-23071
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; CCl3F; C-Cl-F
OSTI Identifier:
1199214
DOI:
https://doi.org/10.17188/1199214

Citation Formats

The Materials Project. Materials Data on CCl3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199214.
The Materials Project. Materials Data on CCl3F by Materials Project. United States. doi:https://doi.org/10.17188/1199214
The Materials Project. 2020. "Materials Data on CCl3F by Materials Project". United States. doi:https://doi.org/10.17188/1199214. https://www.osti.gov/servlets/purl/1199214. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1199214,
title = {Materials Data on CCl3F by Materials Project},
author = {The Materials Project},
abstractNote = {CCl3F is Iron carbide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trichlorofluoromethane molecules. C4+ is bonded in a tetrahedral geometry to three Cl1- and one F1- atom. All C–Cl bond lengths are 1.77 Å. The C–F bond length is 1.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1199214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}