Materials Data on Tl2TeO6 by Materials Project
Tl2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent TlO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Tl–O bond distances ranging from 2.22–2.34 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent TlO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Tl–O bond distances ranging from 2.25–2.36 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TlO6 octahedra and edges with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent TlO6 octahedra and edges with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom.