Materials Data on BaMn2Ru4O11 by Materials Project

Abstract

BaMn2Ru4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two MnO6 octahedra, edges with four RuO6 octahedra, edges with three equivalent MnO5 trigonal bipyramids, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.05 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two MnO6 octahedra, corners with ten RuO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 2.07–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 2.07–2.18 Å. There are six inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.06 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ru–O bond distances ranging from 2.01–2.06 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.00–2.06 Å. In the fourth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ru–O bond distances ranging from 2.01–2.06 Å. In the fifth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four RuO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ru–O bond distances ranging from 2.00–2.05 Å. In the sixth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four RuO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ru–O bond distances ranging from 1.99–2.05 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Mn2+, and two Ru4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Mn2+, and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Mn2+, and two Ru4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two Ru4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mn2+, and two Ru4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mn2+, and two Ru4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mn2+, and two Ru4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Mn2+, and two Ru4+ atoms.