Materials Data on Cs3SbO4 by Materials Project

Abstract

Cs3SbO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.58 Å. Sb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.92 Å) and one longer (1.93 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Sb5+ atom to form distorted corner-sharing OCs5Sb octahedra. The corner-sharing octahedral tilt angles are 51°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom.