Materials Data on C2SNCl2F5 by Materials Project

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

DOI:https://doi.org/10.17188/1270871· OSTI ID:1270871

The Materials Project

CF3CF2NSCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, eight fluoroform molecules, and eight NSCl2 clusters. In each NSCl2 cluster, N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.51 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N1+ and two Cl1- atoms. Both S–Cl bond lengths are 2.12 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- 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: 1270871
• Report Number(s): mp-559455
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
C2SNCl2F5
C-Cl-F-N-S