Materials Data on Cs3H(SeO4)2 by Materials Project

Abstract

Cs3H(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Cs–H bond lengths are 3.26 Å. There are a spread of Cs–O bond distances ranging from 3.08–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.44 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three Cs1+, one H1+, and one Se6+ atom.