Materials Data on NaPH2OF6 by Materials Project

Abstract

NaPH2OF6 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Na1+ is bonded to two equivalent O2- and four F1- atoms to form NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra and corners with four equivalent PF6 octahedra. The corner-sharing octahedra tilt angles range from 35–69°. Both Na–O bond lengths are 2.43 Å. All Na–F bond lengths are 2.31 Å. P5+ is bonded to six F1- atoms to form PF6 octahedra that share corners with four equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. All P–F bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom.