Materials Data on Tl4CuTeO6 by Materials Project

Abstract

Tl4CuTeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.57 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.45–3.15 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.47–2.62 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.46–3.33 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.50 Å) and one longer (2.61 Å) Tl–O bond lengths. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Tl1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, four Tl1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, two Tl1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to one Cu2+, two Tl1+, and one Te6+ atom.