Materials Data on BaCuB2O5 by Materials Project

Abstract

BaCu(B2O5) crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. Cu2+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one B3+ atom.