Materials Data on Ca2Co2O5 by Materials Project

Ca2Co2O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.92 Å. There are six 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 34–38°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the second 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 35–36°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. 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 octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.97–2.13 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 equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Co–O bond distances ranging from 1.92–2.05 Å. In the fifth 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 octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.89–2.19 Å. In the sixth 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 octahedra tilt angles range from 12–15°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Co3+ atoms to form corner-sharing OCa2Co2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Co3+ atoms.