Materials Data on Ti2Nb(PO4)3 by Materials Project

Abstract

Ti2Nb(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.07 Å) Ti–O bond lengths. Nb2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.50+, one Nb2+, and one P5+ atom.