Materials Data on Tl2SeO4 by Materials Project

Abstract

Tl2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.47 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one Se6+ atom.