Materials Data on BaC4(O2F3)2 by Materials Project

Abstract

BaC3O4F3CF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen fluoroform molecules and one BaC3O4F3 framework. In the BaC3O4F3 framework, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. The Ba–F bond length is 3.11 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.38 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom.