Materials Data on Cs2AsBrCl6 by Materials Project

Abstract

Cs2AsBrCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AsCl6 octahedra, and faces with four equivalent BrCl6 octahedra. All Cs–Cl bond lengths are 3.92 Å. As5+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent BrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.36 Å. Br1- is bonded to six equivalent Cl1- atoms to form BrCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Br–Cl bond lengths are 3.15 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one As5+, and one Br1- atom.