Materials Data on Tl2SbF5 by Materials Project

Abstract

Tl2SbF5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Tl2SbF5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 3.01–3.43 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.74 Å) and one longer (2.89 Å) Tl–F bond lengths. Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are one shorter (2.00 Å) and four longer (2.13 Å) Sb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Tl1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Tl1+ and one Sb3+ atom.