Materials Data on Ba3Re2O9 by Materials Project

Abstract

Ba3Re2O9 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 six equivalent BaO12 cuboctahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent ReO6 octahedra. There are six shorter (2.81 Å) and six longer (2.89 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with four equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ba–O bond distances ranging from 2.86–3.07 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.86 Å) and three longer (2.07 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Re6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re6+ atom.