Materials Data on TiPO4 by Materials Project

Abstract

TiPO4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent TiO6 octahedra. All Ti–O bond lengths are 2.17 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.95 Å) and three longer (2.09 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. 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 Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one P5+ atom.