Materials Data on Ba3Mn2RuO9 by Materials Project

Abstract

Ba3Mn2RuO9 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three 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, corners with six equivalent MnO6 octahedra, faces with eight BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ba–O bond distances ranging from 2.92–3.07 Å. 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 RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, and faces with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.92–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one MnO6 octahedra, and a faceface with one RuO6 octahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Mn–O bond length. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn3+, and one Ru6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn3+, and one Ru6+ atom.