Materials Data on CuC9S2NF10 by Materials Project

Abstract

CuC5NS2(CF2)2(CF3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, eight fluoroform molecules, and four CuC5NS2 clusters. In each CuC5NS2 cluster, Cu1+ is bonded in a 4-coordinate geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.32 Å. There are three inequivalent C+1.78+ sites. In the first C+1.78+ site, C+1.78+ is bonded in a single-bond geometry to one C+1.78+ and one N3- atom. The C–C bond length is 1.28 Å. The C–N bond length is 1.32 Å. In the second C+1.78+ site, C+1.78+ is bonded in a single-bond geometry to one C+1.78+ atom. In the third C+1.78+ site, C+1.78+ is bonded in a trigonal planar geometry to one N3- and two equivalent S2- atoms. The C–N bond length is 1.50 Å. Both C–S bond lengths are 1.66 Å. N3- is bonded in a trigonal planar geometry to three C+1.78+ atoms. S2- is bonded in a 2-coordinate geometry to one Cu1+ and one C+1.78+ atom.