DOI: 10.17188/1662165
title: Materials Data on NbP(Cl3O)2 by Materials Project

description: NbP(OCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NbP(OCl3)2 clusters. In two of the NbP(OCl3)2 clusters, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 1.81–2.32 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.38 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are a spread of Nb–Cl bond distances ranging from 2.35–2.38 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 NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 16°. The P–O bond length is 1.48 Å. There is two shorter (1.98 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 NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 28°. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ 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 Nb5+ 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 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 Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In two of the NbP(OCl3)2 clusters, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.81–2.33 Å. There are a spread of Nb–Cl bond distances ranging from 2.34–2.38 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three Cl1- atoms to form distorted NbCl3O3 octahedra that share corners with two equivalent NbCl3O3 octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. There are a spread of Nb–Cl bond distances ranging from 2.34–2.37 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 NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 23°. The P–O bond length is 1.48 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 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 NbCl3O3 octahedra. The corner-sharing octahedral tilt angles are 30°. The P–O bond length is 1.49 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are twelve 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 Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ 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 P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ 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 P5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.