Materials Data on ThB2O5 by Materials Project

Abstract

ThB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded to eight O2- atoms to form distorted edge-sharing ThO8 hexagonal bipyramids. There are a spread of Th–O bond distances ranging from 2.35–2.64 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom.