Materials Data on CuC2S2(OF)6 by Materials Project

Abstract

Cu(CF3SO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two fluoroform molecules and one Cu(SO3)2 sheet oriented in the (0, 0, 1) direction. In the Cu(SO3)2 sheet, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.40 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S4+ atom.