Materials Data on NdTl(WO4)2 by Materials Project

Abstract

NdTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.84 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.96–3.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one W6+, and one Tl1+ atom.