Materials Data on CsInCl3 by Materials Project

Abstract

CsInCl3 is (Cubic) Perovskite-like structured and 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, and faces with eight InCl6 octahedra. All Cs–Cl bond lengths are 3.96 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.02 Å. In the second In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.57 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two In2+ atoms.