Materials Data on Nb2TlO7 by Materials Project

Abstract

(NbO3)2TlO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two TlO ribbons oriented in the (1, 0, 0) direction and one NbO3 framework. In each TlO ribbon, Tl is bonded in a distorted linear geometry to two equivalent O atoms. Both Tl–O bond lengths are 2.08 Å. O is bonded in a bent 120 degrees geometry to two equivalent Tl atoms. In the NbO3 framework, there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Nb atoms.