Materials Data on ZnP2(HO)4 by Materials Project

Abstract

Zn(H2PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(H2PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.19 Å) Zn–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P1+ atom.