Materials Data on CsSO4 by Materials Project

Abstract

CsSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.66 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one S atom.