Materials Data on Cs3GaO3 by Materials Project

Abstract

Cs3GaO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.14 Å) and three longer (3.33 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.90 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ga–O bond lengths are 1.82 Å. O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ga3+ atom.