Materials Data on Ti(PO5)2 by Materials Project

Abstract

(TiP2O7)2(O2)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of six hydrogen peroxide molecules and two TiP2O7 sheets oriented in the (0, 0, 1) direction. In one of the TiP2O7 sheets, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a linear geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a linear geometry to one Ti and one P atom. In the fifth O site, O is bonded in a linear geometry to one Ti and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In one of the TiP2O7 sheets, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–37°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a linear geometry to one Ti and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a linear geometry to one Ti and one P atom.