Materials Data on CsSO3 by Materials Project

Abstract

CsSO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.24 Å) and six longer (3.31 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.22 Å) and six longer (3.36 Å) Cs–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to three Cs and one S atom.