Materials Data on Ba2CuWO6 by Materials Project
Ba2WCuO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.06 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is two shorter (1.95 Å) and four longer (1.96 Å) W–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.01 Å) and two longer (2.55 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one W6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–12°.