Materials Data on CCl3F by Materials Project

Dataset · Wed Apr 29 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1199214· OSTI ID:1199214

The Materials Project

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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1199214
• Report Number(s): mp-23071
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CCl3F
C-Cl-F