Materials Data on NiP2(NO4)2 by Materials Project

Abstract

(NiP2O7)2N2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four nitroxyl molecules; and two NiP2O7 ribbons oriented in the (0, 0, 1) direction. In each NiP2O7 ribbon, Ni4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ni–O bond distances ranging from 1.89–2.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ni4+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Ni4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom.