Materials Data on SbPCl8O by Materials Project

Abstract

SbPOCl8 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbPOCl8 clusters. Sb5+ is bonded to one O2- and five Cl1- atoms to form SbCl5O octahedra that share a cornercorner with one PCl3O tetrahedra. The Sb–O bond length is 2.27 Å. There are a spread of Sb–Cl bond distances ranging from 2.36–2.40 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SbCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The P–O bond length is 1.50 Å. All P–Cl bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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 Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.