Materials Data on Tl5SnF9 by Materials Project

Abstract

Tl5SnF9 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.66–3.43 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.68–3.39 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.83–3.10 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Sn–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Tl1+ and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Tl1+ and one Sn4+ atom. In the third F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of corner, edge, and face-sharing FTl5 square pyramids. In the fourth F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of distorted corner, edge, and face-sharing FTl5 square pyramids. In the fifth F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of corner and edge-sharing FTl5 square pyramids. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four Tl1+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to four Tl1+ and one Sn4+ atom.