Materials Data on CaMnCu3(RuO4)3 by Materials Project

Abstract

CaMnCu3(RuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with two equivalent MnO6 octahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.64 Å) and six longer (2.65 Å) Ca–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 2.09 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ru–O bond length. Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn2+, one Ru5+, and one Cu+1.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ru5+, and one Cu+1.67+ atom.