Materials Data on TiNbCrO6 by Materials Project

Abstract

TiNbCrO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cr3+ atom.