Materials Data on Tl2CuO4 by Materials Project

Abstract

CuTl2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Tl3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.66 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu2+ and four equivalent Tl3+ atoms to form distorted OTl4Cu2 octahedra that share corners with two equivalent OTl4Cu2 octahedra, corners with twelve equivalent OTl4 tetrahedra, edges with two equivalent OTl4Cu2 octahedra, edges with two equivalent OTl4 tetrahedra, and faces with four equivalent OTl4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Tl3+ atoms to form OTl4 tetrahedra that share corners with twelve equivalent OTl4Cu2 octahedra, corners with four equivalent OTl4 tetrahedra, edges with two equivalent OTl4Cu2 octahedra, and edges with four equivalent OTl4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–70°.