Materials Data on K3PO5 by Materials Project

Abstract

K3PO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are two shorter (2.84 Å) and eight longer (3.10 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.05 Å. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O sites. In the first O site, O is bonded to six K atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second O site, O is bonded in a distorted single-bond geometry to five K and one P atom.