DOI: 10.17188/1651594
title: Materials Data on Ba2MnRuO6 by Materials Project

description: Ba2MnRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m 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 nine BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ba–O bond distances ranging from 2.86–3.13 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, faces with three equivalent RuO6 octahedra, and faces with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Ba–O bond distances ranging from 2.92–3.05 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.04 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.08 Å) and two longer (2.20 Å) Mn–O bond lengths. There are two inequivalent Ru6+ sites. In the first Ru6+ site, 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 octahedra tilt angles range from 4–8°. There are a spread of Ru–O bond distances ranging from 1.91–2.08 Å. In the second Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.99 Å) and two longer (2.03 Å) Ru–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn2+, and one Ru6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mn2+, and one Ru6+ atom.