Materials Data on K2CS2(O3F)2 by Materials Project

Abstract

K2CS2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.71–3.09 Å. The K–F bond length is 3.14 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.69–2.95 Å. The K–F bond length is 3.24 Å. C4+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. There are two 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 one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two K1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.