Materials Data on Tl2Mo3SeO12 by Materials Project

Abstract

Tl2(MoO3)3SeO3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Mo–O bond distances ranging from 1.74–2.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.18 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.90 Å) and three longer (3.05 Å) Tl–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Tl1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.