Materials Data on Tl2SeO4 by Materials Project
Tl2SeO4 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 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.39 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 2.68–3.24 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.69 Å) Se–O bond length. There are three 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 1-coordinate 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.