Materials Data on CuP2H12N2(O4F)2 by Materials Project

Abstract

CuP2H4(O4F)2(NH4)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four ammonium molecules and two CuP2H4(O4F)2 ribbons oriented in the (0, 1, 0) direction. In each CuP2H4(O4F)2 ribbon, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are four shorter (2.02 Å) and two longer (2.33 Å) Cu–O bond lengths. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two equivalent H1+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.