Materials Data on SrNdMnCoO6 by Materials Project

Abstract

SrNdMnCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.71–2.77 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.92 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (2.00 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, one Mn3+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, one Mn3+, and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nd3+, one Mn3+, and one Co4+ atom.