Materials Data on TaTlWO6 by Materials Project

Abstract

TaWTlO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.97 Å) and two longer (2.98 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one W6+, and one Tl1+ atom.