Materials Data on Ba2CuO6 by Materials Project

Abstract

Ba2CuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share faces with eight equivalent BaO12 cuboctahedra. There is four shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Cu atom.