Materials Data on K2Y2(PO4)3 by Materials Project

Abstract

K2Y2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.08–3.34 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.06 Å) and three longer (3.31 Å) K–O bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Y–O bond lengths are 2.26 Å. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.26 Å) Y–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 12–45°. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Y, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Y, and one P atom. In the third O site, O is bonded in a distorted linear geometry to two K, one Y, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Y, and one P atom.