Materials Data on K3Tb(BO3)2 by Materials Project

Abstract

K3Tb(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 2.78–2.82 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.75 Å) and two longer (2.81 Å) K–O bond lengths. Tb3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.29 Å) and four longer (2.30 Å) Tb–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Tb3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Tb3+, and one B3+ atom.