Materials Data on TlSn2F5 by Materials Project

Abstract

TlSn2F5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one TlSn2F5 sheet oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.65–3.29 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in an L-shaped geometry to two F1- atoms. There are one shorter (2.01 Å) and one longer (2.10 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.08–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Tl1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Tl1+ and one Sn2+ atom.