Materials Data on TiV2CrO10 by Materials Project

Abstract

TiV2CrO10 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one TiV2CrO10 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent O2- atoms to form TiO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Ti–O bond lengths are 1.84 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent TiO4 tetrahedra and corners with two equivalent CrO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. Cr6+ is bonded to four equivalent O2- atoms to form CrO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All Cr–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one V5+ atom.