Materials Data on Tl2SO4 by Materials Project

Abstract

Tl2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.26 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.91–3.43 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one S6+ atom.