Materials Data on CsInH2(SeO4)2 by Materials Project

Abstract

CsIn(SeO4)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one CsIn(SeO4)2 framework. In the CsIn(SeO4)2 framework, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.65 Å. In3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) In–O bond lengths. Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one In3+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se5+ atom.