Materials Data on La3Co2CuO9 by Materials Project

Abstract

La3Co2CuO9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 Å) and six longer (2.74 Å) La–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.95 Å) and three longer (2.00 Å) Co–O bond length. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Co+3.50+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Co+3.50+ atoms.