Materials Data on Rb2LiC3S3(OF)9 by Materials Project

Abstract

Rb2LiCS3(O3F)3(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight fluoroform molecules and one Rb2LiCS3(O3F)3 framework. In the Rb2LiCS3(O3F)3 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. The Rb–F bond length is 3.27 Å. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.