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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaYCoCuO5 by Materials Project

YBaCuCoO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CuO5 square pyramids, and faces with four equivalent CoO5 trigonal bipyramids. There are four shorter (2.76 Å) and eight longer (3.09 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Co3+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five equivalent CuO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is one shorter (1.80 Å) and four longer (1.99 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent CoO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.98 Å) and one longer (2.31 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, one Co3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Co3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y2Co3CuO10 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YCoCu2O7 by Materials Project

Ba2YCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Y–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.96 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.45 Å. 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+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Y3Co3(Cu3O11)2 by Materials Project

Ba6Y3Co3(Cu3O11)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.08 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO5 square pyramids and corners with two CuO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.82–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Co–O bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CoO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CoO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+, one Co+3.67+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Co+3.67+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Co+3.67+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co+3.67+ atoms.

36 MATERIALS SCIENCE↗