Materials Data on K3LuB2(PO7)2 by Materials Project

Abstract

K3LuB2(PO7)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted octahedral geometry to six equivalent O atoms. All K–O bond lengths are 2.77 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 2.73–3.11 Å. Lu is bonded to six equivalent O atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.18 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 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 three 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 Lu, and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom.