Materials Data on Cs2AlTlF6 by Materials Project

Abstract

Cs2TlAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent TlF6 octahedra, and faces with four equivalent AlF6 octahedra. All Cs–F bond lengths are 3.29 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.75 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.85 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Tl1+, and one Al3+ atom.