Materials Data on LiTl2GaF6 by Materials Project

Abstract

LiTl2GaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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 GaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.24 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent GaF6 octahedra. All Tl–F bond lengths are 2.96 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.95 Å. F1- is bonded in a distorted linear geometry to one Li1+, four equivalent Tl1+, and one Ga3+ atom.