Materials Data on NaTl3Cu4(TeO6)2 by Materials Project

Abstract

NaTl3Cu4Te2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are two shorter (2.40 Å) and four longer (2.51 Å) Na–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one NaO6 octahedra, an edgeedge with one NaO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–O bond distances ranging from 1.98–2.65 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–3.04 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.82 Å) and four longer (3.10 Å) Tl–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one NaO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Cu2+, one Tl1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, two Tl1+, and one Te6+ atom. In the third O2- site, O2- is bonded to two equivalent Cu2+, one Tl1+, and one Te6+ atom to form distorted corner-sharing OTlCu2Te trigonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, two equivalent Cu2+, two equivalent Tl1+, and one Te6+ atom.