Materials Data on TiPO4 by Materials Project

Abstract

TiPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are three 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 equivalent Ti3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom.