Materials Data on Tl2Te2O5 by Materials Project

Abstract

Tl2Te2O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Tl2Te2O5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Tl1+ sites. In the first 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 2.67–3.34 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–2.91 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.31 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form distorted edge-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.93–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Te4+ atoms.