Materials Data on Cs2LiInBr6 by Materials Project

Abstract

Cs2LiInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent LiBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.92 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Br bond lengths are 2.82 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.73 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one In3+ atom.