Materials Data on NiP6(N2O11)2 by Materials Project

Abstract

NiP6(N2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP6(N2O11)2 clusters. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.46–1.70 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.72 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.73 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. In the second N3+ site, N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and one O2- atom. The O–O bond length is 1.29 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.