Materials Data on MoPNCl6O by Materials Project

Abstract

MoPNOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MoPNOCl6 clusters. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted MoN2Cl3O octahedra that share corners with two equivalent MoN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is one shorter (1.70 Å) and one longer (2.12 Å) Mo–N bond length. The Mo–O bond length is 2.50 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.35 Å. In the second Mo6+ site, Mo6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted MoN2Cl3O octahedra that share corners with two equivalent MoN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is one shorter (1.70 Å) and one longer (2.14 Å) Mo–N bond length. The Mo–O bond length is 2.55 Å. There are two shorter (2.32 Å) and one longer (2.34 Å) Mo–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 MoN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 38°. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 2.00 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 MoN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 26°. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 2.00 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ 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 Mo6+ 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 Mo6+ 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 Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ 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 Mo6+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ 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.