Materials Data on Ti3V2O9 by Materials Project

Abstract

Ti3V2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one V3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one V3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent V3+ atoms to form a mixture of distorted corner and edge-sharing OTiV3 trigonal pyramids.