Materials Data on TiPCl7O by Materials Project

Abstract

TiPOCl7 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four TiPOCl7 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form TiCl5O octahedra that share a cornercorner with one PCl3O tetrahedra and an edgeedge with one TiCl5O octahedra. The Ti–O bond length is 2.17 Å. There are a spread of Ti–Cl bond distances ranging from 2.23–2.52 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one TiCl5O octahedra. The corner-sharing octahedral tilt angles are 29°. The P–O bond length is 1.49 Å. There is two shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.