Materials Data on Ti2P2O10F by Materials Project

Abstract

Ti2P2O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five O and one F atom to form TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.90–1.97 Å. The Ti–F bond length is 1.95 Å. In the second Ti site, Ti is bonded to five O and one F atom to form TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.87–1.98 Å. The Ti–F bond length is 2.07 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 TiO5F octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO5F octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are ten 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 bent 150 degrees 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 bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Ti atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Ti atom. F is bonded in a bent 150 degrees geometry to two Ti atoms.