Materials Data on TlO2 by Materials Project

Abstract

TlO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form edge-sharing TlO6 octahedra. There are four shorter (2.24 Å) and two longer (2.32 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded to six O atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Tl–O bond distances ranging from 2.21–2.36 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Tl atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Tl atoms.