Materials Data on KLiPH3O3F by Materials Project

Abstract

KLiPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H+0.33+, five O2-, and one F1- atom. The K–H bond length is 2.74 Å. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. The K–F bond length is 2.98 Å. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. P4+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a bent 150 degrees geometry to one K1+ and one H+0.33+ atom. The H–H bond length is 1.06 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one H+0.33+ atom. The H–H bond length is 0.86 Å. In the third H+0.33+ site, H+0.33+ is bonded in a linear geometry to two H+0.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one P4+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one P4+ atom.