Materials Data on K3Lu(BO3)2 by Materials Project

Abstract

K3Lu(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.78 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.72 Å) and two longer (2.78 Å) K–O bond lengths. Lu3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.22 Å) and four longer (2.24 Å) Lu–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Lu3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Lu3+, and one B3+ atom.