Materials Data on Tl2InGaF6 by Materials Project

Abstract

Tl2InGaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 InF6 octahedra, and faces with four equivalent GaF6 octahedra. All Tl–F bond lengths are 3.22 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 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 In–F bond lengths are 2.60 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.94 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Tl1+, one In1+, and one Ga3+ atom.