Materials Data on Ba2CoMoO6 by Materials Project

Abstract

Ba2CoMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm 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 MoO6 octahedra, and faces with four equivalent CoO6 octahedra. There are four shorter (2.87 Å) and eight longer (2.92 Å) Ba–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.96 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.26 Å) Co–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 Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Mo6+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OBa4CoMo octahedra. The corner-sharing octahedra tilt angles range from 0–6°.