Materials Data on Cs2LiYI6 by Materials Project

Abstract

Cs2LiYI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent LiI6 octahedra, and faces with four equivalent YI6 octahedra. All Cs–I bond lengths are 4.28 Å. Li1+ is bonded to six equivalent I1- atoms to form LiI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 3.02 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent LiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.03 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Y3+ atom.