Materials Data on TlV3(SeO6)2 by Materials Project

Abstract

V3Tl(SeO6)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of V–O bond distances ranging from 1.70–2.12 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.06 Å) and three longer (3.26 Å) Tl–O bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Tl1+, and one Se4+ atom.