Materials Data on SrC4(O2F3)2 by Materials Project

Abstract

SrC3O4F3CF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen fluoroform molecules and one SrC3O4F3 framework. In the SrC3O4F3 framework, Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. The Sr–F bond length is 2.89 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 1.34–1.39 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. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ 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 Sr2+ and one C3+ atom.