Materials Data on TlAsF6 by Materials Project

Abstract

TlAsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with six equivalent AsF6 octahedra, edges with six equivalent TlF12 cuboctahedra, and faces with two equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (3.06 Å) and six longer (3.21 Å) Tl–F bond lengths. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent TlF12 cuboctahedra and faces with two equivalent TlF12 cuboctahedra. All As–F bond lengths are 1.78 Å. F1- is bonded in a single-bond geometry to two equivalent Tl1+ and one As5+ atom.