Materials Data on Ba4Co(ReO6)2 by Materials Project
Ba4Co(ReO6)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with four equivalent ReO6 octahedra. There are six shorter (2.87 Å) and six longer (2.90 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with three equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.85 Å) and three longer (1.97 Å) Re–O bond length. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Co–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Re7+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom.