Materials Data on Tl3FeF6 by Materials Project
FeTl3F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 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 Fe–F bond lengths are 1.97 Å. 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 FeF6 octahedra, and faces with four equivalent TlF6 octahedra. All Tl–F bond lengths are 3.28 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent FeF6 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. F1- is bonded in a 2-coordinate geometry to one Fe3+ and five Tl1+ atoms.