Materials Data on Ba2Y2Co3CuO10 by Materials Project

Abstract

Ba2Y2Co3CuO10 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CuO5 square pyramids, faces with four CoO5 square pyramids, and faces with two equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.77–3.15 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.45 Å) Y–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CoO5 square pyramid, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.97 Å) and one longer (2.03 Å) Co–O bond lengths. In the second Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CoO5 square pyramid, corners with four equivalent CoO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.07 Å) Co–O bond lengths. In the third Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.80 Å) and four longer (2.00 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CoO5 square pyramids, a cornercorner with one CoO5 trigonal bipyramid, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.00 Å) and one longer (2.35 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, one Co+2.67+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Co+2.67+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Co+2.67+, and one Cu2+ atom to form distorted OBa4CoCu octahedra that share corners with four equivalent OBa4CoCu octahedra and edges with four equivalent OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Co+2.67+ atoms to form OBa4Co2 octahedra that share corners with four equivalent OBa4Co2 octahedra and edges with four equivalent OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 1°.