Materials Data on SnP2Cl8O3 by Materials Project

Abstract

SnP2O3Cl8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SnP2O3Cl8 cluster. Sn4+ is bonded to three O2- and three Cl1- atoms to form SnCl3O3 octahedra that share corners with three PCl2O2 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.17–2.24 Å. There are two shorter (2.37 Å) and one longer (2.39 Å) Sn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent SnCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. Both P–O bond lengths are 1.51 Å. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one SnCl3O3 octahedra. The corner-sharing octahedral tilt angles are 30°. The P–O bond length is 1.49 Å. All P–Cl bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. There are eight 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 Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. 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 Sn4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.