Materials Data on CsNbS2O9 by Materials Project

Abstract

CsNbS2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.66 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.42 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom.