Materials Data on NiPNO10 by Materials Project

NiO4PO3NOO2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two nitroxyl molecules; two oxygen molecules; two phosphonic acid molecules; and two NiO4 ribbons oriented in the (1, 0, 0) direction. In each NiO4 ribbon, Ni is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ni–O bond distances ranging from 1.69–1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a water-like geometry to one Ni and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom.