Materials Data on Ba2B2O5 by Materials Project

Abstract

Ba2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.94 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 two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.