Materials Data on NaPOF6 by Materials Project

Abstract

NaPOF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to two equivalent O and four equivalent F 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 37–63°. Both Na–O bond lengths are 2.58 Å. All Na–F bond lengths are 2.29 Å. P is bonded to six F atoms to form PF6 octahedra that share corners with four equivalent NaO2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.62 Å) and four longer (1.65 Å) P–F bond length. O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Na and one P atom.