Materials Data on K2Yb2(PO4)3 by Materials Project

Abstract

K2Yb2(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 6-coordinate geometry to three equivalent O atoms. All K–O bond lengths are 3.04 Å. In the second 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 3.11–3.32 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Yb–O bond lengths are 2.30 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.28 Å) Yb–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one P atom. In the second O site, O is bonded in a distorted linear geometry to one K, one Yb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Yb, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Yb, and one P atom.