Materials Data on NiP4N2O19 by Materials Project

Abstract

NiO6NiP8(NO13)2(NO)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitroxyl molecules, two oxygen molecules, one NiO6 cluster, and one NiP8(NO13)2 cluster. In the NiO6 cluster, Ni is bonded in a linear geometry to two equivalent O atoms. Both Ni–O bond lengths are 1.81 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. In the NiP8(NO13)2 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.92 Å) and two longer (2.00 Å) Ni–O bond length. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.66 Å) N–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ni and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a single-bond geometry to one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.