Materials Data on BaC2S2(OF)6 by Materials Project
Ba(SO3)2(CF3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight fluoroform molecules and two Ba(SO3)2 sheets oriented in the (1, 0, 0) direction. In each Ba(SO3)2 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.99 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom.