Materials Data on PrTl(WO4)2 by Materials Project

Abstract

PrTl(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to four O2- atoms to form distorted PrO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Pr–O bond distances ranging from 2.32–2.37 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent PrO4 tetrahedra and an edgeedge with one PrO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.84–2.34 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.33 Å. Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+, one W6+, and two equivalent Tl1+ atoms.