Materials Data on Tb(BO2)3 by Materials Project

Abstract

Tb(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.40–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.47 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two B3+ atoms.