Materials Data on Ba4Cu3ReO12 by Materials Project

Abstract

Ba4ReCu3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m 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 two equivalent ReO6 octahedra, and faces with six equivalent CuO6 octahedra. All Ba–O bond lengths are 2.89 Å. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.89 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.19 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+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Re7+, and one Cu3+ atom.