Materials Data on Sr2CoO3 by Materials Project

Abstract

Sr2CoO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sr2CoO3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded to five O2- atoms to form SrO5 square pyramids that share corners with five equivalent SrO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent SrO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.26–2.52 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent SrO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 2.06–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Co2+ atoms to form OSr2Co4 octahedra that share corners with four equivalent OSr2Co4 octahedra, edges with four equivalent OSr2Co4 octahedra, and edges with eight equivalent OSr4Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and one Co2+ atom to form OSr4Co square pyramids that share corners with five equivalent OSr4Co square pyramids, edges with four equivalent OSr2Co4 octahedra, and edges with four equivalent OSr4Co square pyramids.