Materials Data on LaCoO3 by Materials Project

Abstract

LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.79 Å. There are two 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 20–21°. There is two shorter (1.93 Å) and four longer (1.94 Å) Co–O bond length. 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 20–21°. There are two shorter (2.00 Å) and four longer (2.02 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms.