Materials Data on KPH3O4F by Materials Project

Abstract

KPH3O4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. There are one shorter (2.67 Å) and one longer (2.75 Å) K–F bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.32 Å. The H–F bond length is 1.06 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one P5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.