Materials Data on Cs2GaAuI6 by Materials Project

Abstract

Cs2AuGaI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent GaI6 octahedra. All Cs–I bond lengths are 4.16 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.97 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.92 Å. I1- is bonded to four equivalent Cs1+, one Au1+, and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4GaAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.