Materials Data on Sr2NdCu2RuO9 by Materials Project

Abstract

Sr2NdRuCu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with five equivalent CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.88 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent NdO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six equivalent CuO6 octahedra. There are six shorter (2.73 Å) and six longer (2.78 Å) Nd–O bond lengths. Ru6+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent CuO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ru–O bond lengths are 1.94 Å. Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent CuO6 octahedra, faces with three equivalent NdO12 cuboctahedra, and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.94 Å) and three longer (2.02 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one Nd3+, one Ru6+, and one Cu+2.50+ atom.