Materials Data on CoCuCO5 by Materials Project
CoCuCO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Cu–O bond distances ranging from 1.85–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.35 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Co4+, two equivalent Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Co4+, two equivalent Cu2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co4+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co4+ and one Cu2+ atom.