Materials Data on Tl2V3O8 by Materials Project

Abstract

V3Tl2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.00 Å) V–O bond length. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V+4.67+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom.