Materials Data on Tl2V(SO5)2 by Materials Project

Abstract

VTl2(SO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–2.09 Å. There are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.21 Å. In the second Tl2+ site, Tl2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.16 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one Tl2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Tl2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+, one Tl2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Tl2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom.