Materials Data on Sr2Co2O5 by Materials Project

Abstract

Sr2Co2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.48–3.08 Å. In the second 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 2.47–3.08 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.94 Å) and two longer (2.37 Å) Co–O bond lengths. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (1.94 Å) and two longer (2.37 Å) Co–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and two equivalent Co3+ atoms to form distorted OSr2Co2 tetrahedra that share corners with eight OSr4Co2 octahedra and corners with two equivalent OSr2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–72°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four equivalent OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four equivalent OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.