Materials Data on Sr2CoReO6 by Materials Project

Abstract

Sr2CoReO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.08 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There is four shorter (1.92 Å) and two longer (1.93 Å) Re–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are two shorter (2.10 Å) and four longer (2.11 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Re6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re6+, and one Co2+ atom.