Materials Data on BaGdCuBO5 by Materials Project

Abstract

BaGdCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.24 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Gd–O bond lengths are 2.46 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.52 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu2+ atoms.