Materials Data on Tl3GaF6 by Materials Project

Abstract

Tl3GaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, 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 TlF6 octahedra, and faces with four equivalent GaF6 octahedra. All Tl–F bond lengths are 3.26 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 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 Tl–F bond lengths are 2.65 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.93 Å. F1- is bonded in a 2-coordinate geometry to five Tl1+ and one Ga3+ atom.