Materials Data on NiP4N2O19 by Materials Project

Abstract

(NiP4(NO8)2)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two trioxidane molecules and one NiP4(NO8)2 ribbon oriented in the (1, 1, 1) direction. In the NiP4(NO8)2 ribbon, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.17 Å. In the second Ni site, Ni is bonded in an octahedral geometry to six O atoms. There are four shorter (1.92 Å) and two longer (2.40 Å) Ni–O bond lengths. There are four inequivalent P sites. In the first P site, P is bonded to four O 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 57°. There are a spread of P–O bond distances ranging from 1.47–1.82 Å. In the second P site, P is bonded to four O 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 40°. There are a spread of P–O bond distances ranging from 1.49–1.71 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 1.46–1.71 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 1.47–1.66 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.84 Å) N–O bond length. In the second N site, N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.24 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ni and 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 bent 150 degrees geometry to one Ni and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one P and one N atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one N atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.31 Å. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ni atom.