Materials Data on Co9Cu3O16 by Materials Project
Co9Cu3O16 is Spinel-like structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Co+2.89+ sites. In the first Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six CoO6 octahedra. There is one shorter (1.91 Å) and five longer (1.94 Å) Co–O bond length. In the second Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the third Co+2.89+ site, Co+2.89+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Co–O bond lengths are 1.95 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Cu–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.89+ atoms. In the second O2- site, O2- is bonded to three equivalent Co+2.89+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OCo3Cu trigonal pyramids. In the third O2- site, O2- is bonded to three Co+2.89+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OCo3Cu tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Co+2.89+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OCo3Cu trigonal pyramids.