Materials Data on LaCoO3 by Materials Project

Abstract

LaCoO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.94 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.95 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Co–O bond distances ranging from 1.90–2.01 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Co–O bond distances ranging from 1.95–2.04 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms.