Materials Data on Re2P3N2(Cl5O)3 by Materials Project

Abstract

(RePNOCl6)2POCl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules and two RePNOCl6 clusters. In one of the RePNOCl6 clusters, there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted ReN2Cl3O octahedra that share a cornercorner with one PCl3O tetrahedra. There is one shorter (1.72 Å) and one longer (2.04 Å) Re–N bond length. The Re–O bond length is 2.38 Å. There are one shorter (2.31 Å) and two longer (2.33 Å) Re–Cl bond lengths. In the second Re6+ site, Re6+ is bonded in a 6-coordinate geometry to two N3-, one O2-, and three Cl1- atoms. There is one shorter (1.71 Å) and one longer (2.01 Å) Re–N bond length. The Re–O bond length is 2.55 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 27°. The P–O bond length is 1.49 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.49 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one P5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ 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 single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In one of the RePNOCl6 clusters, there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted ReN2Cl3O octahedra that share corners with two equivalent ReN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is one shorter (1.71 Å) and one longer (2.01 Å) Re–N bond length. The Re–O bond length is 2.42 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.34 Å. In the second Re6+ site, Re6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted ReN2Cl3O octahedra that share corners with two equivalent ReN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is one shorter (1.71 Å) and one longer (2.02 Å) Re–N bond length. The Re–O bond length is 2.40 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Re–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 27°. The P–O bond length is 1.49 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. 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 ReN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 22°. The P–O bond length is 1.48 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Re6+ and one P5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.