Materials Data on K3YbB2(PO7)2 by Materials Project

Abstract

K3YbB2(PO7)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six equivalent O atoms. All K–O bond lengths are 2.79 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 2.86–3.11 Å. In the third 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 2.86–3.11 Å. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. All Yb–O bond lengths are 2.28 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Yb, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Yb, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom.