Materials Data on Sr6Co4O13 by Materials Project

Abstract

Sr6Co4O13 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.66 Å) and two longer (2.74 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.66 Å) and two longer (2.75 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There is one shorter (1.84 Å) and four longer (1.89 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent CoO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.90–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Co+3.50+ atoms to form distorted OSr4Co2 octahedra that share corners with eleven OSr5Co octahedra, edges with three equivalent OSr4Co2 octahedra, and faces with five OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded to five Sr2+ and one Co+3.50+ atom to form distorted OSr5Co octahedra that share corners with sixteen OSr4Co2 octahedra, edges with two equivalent OSr5Co octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 9–57°.