Materials Data on PH6NO4 by Materials Project

Abstract

NH4H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonium molecules and two H2PO4 ribbons oriented in the (1, 0, 0) direction. In each H2PO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom.