Materials Data on Ta2TlO6 by Materials Project

Abstract

Ta2TlO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. Tl3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.73 Å) and two longer (2.74 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.50+ and one Tl3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta+4.50+ and two equivalent Tl3+ atoms.