Materials Data on KP(OF)2 by Materials Project

Abstract

KP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. There are one shorter (2.87 Å) and one longer (3.18 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.60 Å. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one P5+ atom.