Materials Data on Tl5V3O10 by Materials Project

Abstract

V3Tl5O10 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TlO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of V–O bond distances ranging from 1.71–1.87 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.69 Å) and two longer (1.81 Å) V–O bond length. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–3.56 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.26 Å. In the third Tl1+ site, Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.82–2.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and four Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and five Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ and three Tl1+ atoms.