Materials Data on PH6NO3 by Materials Project

Abstract

NH4PO3H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two PO3H2 ribbons oriented in the (0, 0, 1) direction. In each PO3H2 ribbon, P5+ is bonded in a distorted tetrahedral geometry to one H+0.67+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.