Materials Data on Sr2Co2O5 by Materials Project

Abstract

Sr2Co2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.43–3.11 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 2.43–3.06 Å. 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 2.43–3.05 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 2.43–3.11 Å. There are four 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 octahedra tilt angles range from 24–26°. There are a spread of Co–O bond distances ranging from 1.82–1.95 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 CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.86–2.29 Å. In the third 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 octahedra tilt angles range from 23–26°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the fourth 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 CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.90–2.38 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and two 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 23–72°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to two Sr2+ and two 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 tenth O2- site, O2- is bonded to four Sr2+ and two Co3+ atoms to form distorted OSr4Co2 octahedra that share corners with two equivalent OSr4Co2 octahedra, corners with four OSr2Co2 tetrahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°.