Materials Data on LiCaF3 by Materials Project

Abstract

CaLiF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.88 Å. Ca2+ is bonded to twelve equivalent F1- atoms to form CaF12 cuboctahedra that share corners with twelve equivalent CaF12 cuboctahedra, faces with six equivalent CaF12 cuboctahedra, and faces with eight equivalent LiF6 octahedra. All Ca–F bond lengths are 2.66 Å. F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ca2+ atoms.