Materials Data on Ti3PO7 by Materials Project
Ti3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent TiO5 trigonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TiO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.61 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 trigonal planar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one P5+ atom.