Materials Data on Ba2CuO3 by Materials Project

Abstract

Ba2CuO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.72–2.84 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.09 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form OBa4Cu2 octahedra that share corners with fourteen OBa4Cu2 octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form distorted OBa5Cu octahedra that share corners with eleven OBa4Cu2 octahedra, edges with eight equivalent OBa5Cu octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.