Materials Data on TlV2I3O13 by Materials Project

Abstract

V2TlO13I3 crystallizes in the orthorhombic Ima2 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 23–47°. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. Tl1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Tl1+, and one I5+ atom. The O–I bond length is 1.90 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.77 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.89 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.57 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.