Materials Data on Tl2TeO3 by Materials Project

Abstract

Tl2TeO3 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.03 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.32 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Tl1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tl1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Tl1+ and one Te4+ atom.