Materials Data on TlV3O8 by Materials Project
V3TlO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–1.99 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–1.93 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.