Materials Data on TlVSeO5 by Materials Project

Abstract

VTlSeO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.26 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.30 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, two equivalent Tl1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, two equivalent Tl1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+, one Tl1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V5+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Tl1+ atom.