Materials Data on Ti2Nb2(CuO4)3 by Materials Project

Abstract

Ti2Nb2(CuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Cu2+ atom.