Materials Data on NbTlTeO6 by Materials Project

Abstract

Tl(NbTe)O6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. Tl1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are two shorter (2.91 Å) and one longer (2.99 Å) Tl–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Tl1+, and one Te6+ atom.