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DOE OSTI2020

Materials Data on Ba2Sr6Co3Cu5O24 by Materials Project

Ba2Sr6Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.80 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–2.00 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–2.06 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with two OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with ten OBaSr3CoCu octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the eleventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form a mixture of distorted face and corner-sharing OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the fifteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co3(CuO4)5 by Materials Project

Ba2Sr6Co3(CuO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.03 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. There are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.25 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.99 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.18 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.25 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.00 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.23 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.22 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.03 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.99 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.89 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.20 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.97 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.07 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.04 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.89 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.08 Å. There are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.82–2.44 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.91–2.47 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one CoO5 square pyramid, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.81–2.40 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the fifth Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.82–2.10 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.84–2.30 Å. In the seventh Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with three CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.82–2.16 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.86–2.22 Å. In the ninth Co4+ site, Co4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.60 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.84–2.25 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.82–2.32 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.86–2.27 Å. There are twenty inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.24 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Cu–O bond distances ranging from 1.98–2.19 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.43 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Cu–O bond distances ranging from 1.96–2.18 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Cu–O bond distances ranging from 1.85–1.93 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. In the seventh Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7SrCoCu7O24 by Materials Project

Ba7SrCoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.89 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.84 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (1.99 Å) and two longer (2.06 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.99 Å) and three longer (2.00 Å) Cu–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to four Ba and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second O site, O is bonded to four Ba and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to four Ba, one Co, and one Cu atom to form a mixture of distorted corner, edge, and face-sharing OBa4CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa4Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fifth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with twenty OBa4Cu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with seven OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to three Ba, one Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4CoCu7O24 by Materials Project

Ba4Sr4CoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.86 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.83 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.98 Å) and three longer (1.99 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.98 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.98 Å) and four longer (1.99 Å) Cu–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the second O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the sixth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with twenty OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2Cu2 octahedra, edges with four equivalent OBaSr3Cu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co3(CuO4)5 by Materials Project

Ba3Sr5Co3(CuO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first 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 2.75–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.93 Å. In the fifth 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 2.71–3.03 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.98 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.01 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.96 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.95 Å. In the twelfth 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 2.68–3.20 Å. There are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.00 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.99 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.08 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.25 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.04 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.07 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.07 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.16 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.01 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.23 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.26 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.87 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.05 Å. There are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 1.83–2.35 Å. In the second Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.82–2.27 Å. In the third Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.83–2.20 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.88–2.19 Å. In the fifth Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.86–2.28 Å. In the seventh Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Co–O bond distances ranging from 1.83–2.15 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.87–2.19 Å. In the ninth Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Co–O bond distances ranging from 1.83–2.15 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.86–2.19 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.80–2.38 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.88–2.31 Å. There are twenty inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Cu–O bond distances ranging from 1.96–2.36 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 2.01–2.14 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.95–2.60 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cu–O bond distances ranging from 1.84–1.92 Å. In the seventh Cu+2.40+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrCo(CuO4)3 by Materials Project

Ba3SrCo(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.88 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.91 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.98–2.07 Å. There are seven inequivalent O sites. In the first O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with ten OBa3SrCu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the third O site, O is bonded in a distorted linear geometry to three Ba, one Sr, and two equivalent Co atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the fifth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom. In the sixth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the seventh O site, O is bonded to four Ba, one Co, and one Cu atom to form distorted OBa4CoCu octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2CoCu3O10 by Materials Project

Ba2Sr2CoCu3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the first 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 2.69–3.21 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 2.66–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. In the sixth 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 2.70–3.22 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.92 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.01 Å. In the ninth 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 2.72–3.12 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.98 Å. In the eleventh 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 2.72–3.13 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.95 Å. In the thirteenth 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 2.71–3.21 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.03 Å. In the fifteenth 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 2.72–3.16 Å. In the sixteenth 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 2.67–3.32 Å. There are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.07 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.99 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.14 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.99 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.15 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.99 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.90 Å. There are eight inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Co–O bond distances ranging from 1.85–2.48 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 1.84–2.56 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 1.83–2.55 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CuO6 octahedra and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 1.88–2.24 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two CoO5 square pyramids, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 1.86–2.43 Å. In the sixth Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with four CoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.83–2.08 Å. In the seventh Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with four CoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.83–2.04 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Co–O bond distances ranging from 2.07–2.31 Å. There are twenty-four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.33 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.21 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.29 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 2.10–2.35 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.27 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.29 Å. In the seventh Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.23 Å. In the eighth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. In the ninth Cu+2.67+ site, Cu+2.67+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Cu–O bond distances ranging from 1.84–1.90 Å. In the tenth Cu+2.67+ site, Cu+2.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Cu–O bond distances ranging from 1.85–1.93 Å. In the eleventh Cu+2.67+ site, Cu+2.67+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra and a cornercorner with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Cu–O bond distances ranging from 1.83–1.92 Å. In the twelfth Cu+2.67+ site, Cu+2.67+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Co6(CuO12)2 by Materials Project

BaSr7Co6(CuO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.82 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.75 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.74 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form a mixture of distorted corner, edge, and face-sharing OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Ba, three Sr, and two Co atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with two equivalent OSr4CoCu octahedra, and faces with seven OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fifth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four equivalent OBaSr3Co2 octahedra, and faces with eight OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four Sr and two equivalent Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with eight OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with eighteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with six OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with eighteen OBaSr3CoCu octahedra, edges with four OSr4Cu2 octahedra, and faces with six OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with twenty-two OBaSr3Cu2 octahedra, edges with four equivalent OBaSr3Co2 octahedra, and faces with four equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with twenty-two OBaSr3CoCu octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with four equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sr2CoCu7O24 by Materials Project

Ba6Sr2CoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.91 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.91 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.98–2.06 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is four shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are four shorter (1.98 Å) and two longer (2.05 Å) Cu–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with ten OBa3SrCu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the third O site, O is bonded in a distorted linear geometry to three Ba, one Sr, one Co, and one Cu atom. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fifth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom. In the sixth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4CoCu octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to four Ba, one Co, and one Cu atom to form distorted OBa4CoCu octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the ninth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, and two Cu atoms. In the tenth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eleventh O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4CoCu octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co5Cu3O20 by Materials Project

Ba2Sr6Co5Cu3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.71 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Co+3.60+ and six O2- atoms. There are one shorter (2.48 Å) and one longer (2.75 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.35–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Ba–Co bond length is 2.48 Å. The Ba–Cu bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.35–2.91 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.38 Å. The Ba–Cu bond length is 2.69 Å. There are a spread of Ba–O bond distances ranging from 2.31–3.18 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and eight O2- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.39–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and seven O2- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.40–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Ba–Co bond length is 2.41 Å. The Ba–Cu bond length is 2.36 Å. There are a spread of Ba–O bond distances ranging from 2.42–2.95 Å. There are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.19–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.17–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.63 Å. There are a spread of Sr–O bond distances ranging from 2.17–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.72 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.95 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.12–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.23–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.14–2.84 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.16–2.99 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.38 Å. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.13–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+ and five O2- atoms. The Sr–Co bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.21–2.88 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.69 Å. There are a spread of Sr–O bond distances ranging from 2.24–2.80 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and seven O2- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Sr–Co bond lengths. There are a spread of Sr–O bond distances ranging from 2.31–3.05 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.38 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.99 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.28–2.88 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.40 Å. There are a spread of Sr–O bond distances ranging from 2.25–2.86 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.51 Å. The Sr–Cu bond length is 2.47 Å. There are a spread of Sr–O bond distances ranging from 2.34–3.10 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.37 Å. The Sr–Cu bond length is 2.43 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.91 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Sr–Co bond length is 2.31 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.96 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.30 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.93 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.32 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.93 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.31 Å. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.27–2.89 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.86 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.29 Å. The Sr–Cu bond length is 2.42 Å. There are a spread of Sr–O bond distances ranging from 2.23–2.91 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two Co+3.60+ and five O2- atoms. There are one shorter (2.31 Å) and one longer (2.44 Å) Sr–Co bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–2.87 Å. There are twenty inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded in a 7-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.39 Å. In the second Co+3.60+ site, Co+3.60+ is bonded in a 8-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.52 Å. In the third Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.39 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.46 Å. In the fifth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.50 Å. In the sixth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.57 Å. In the seventh Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.33 Å. In the eighth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.42 Å. In the ninth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.14 Å. In the tenth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–2.09 Å. In the eleventh Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.10 Å. In the twelfth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.07 Å. In the thirteenth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.10 Å. In the fourteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.07 Å. In the fifteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–1.98 Å. In the sixteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.00 Å. In the seventeenth Co+3.60+ site, Co+3.60+ is bonded in a 5-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–2.46 Å. In the eighteenth Co+3.60+ site, Co+3.60+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.42 Å. In the nineteenth Co+3.60+ site, Co+3.60+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.42 Å. In the twentieth Co+3.60+ site, Co+3.60+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.48 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.52 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond dist

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Co5(CuO8)3 by Materials Project

BaSr7Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.83 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.78 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.81 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–2.05 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–2.03 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OSr4CoCu octahedra and faces with eight OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. In the second O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fourth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the seventh O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four OSr4CoCu octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the eighth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OSr4Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the tenth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the eleventh O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four OSr4Cu2 octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OSr4CoCu octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four OBaSr3Cu2 octahedra, and faces with five OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with four OBaSr3CoCu octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2Co(CuO4)3 by Materials Project

Ba2Sr2Co(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.89 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.88 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.06 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the sixth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co4(CuO6)4 by Materials Project

Ba3Sr5Co4(CuO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.86 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.85 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.86 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.83 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.83 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.84–2.10 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.82–2.00 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–2.15 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.08 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–64°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the third O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to two Ba, two Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 3–65°. In the fifth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–64°. In the sixth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the seventh O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four equivalent OBa3SrCoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the thirteenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fourteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with twenty OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCoCu octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sr2CoCu7O20 by Materials Project

Ba6Sr2CoCu7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ba2+ sites. In the first 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 2.64–3.07 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 2.70–3.18 Å. In the third 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 2.72–3.16 Å. In the fourth 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 2.73–3.11 Å. In the fifth 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 2.71–2.95 Å. In the sixth 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 2.70–3.13 Å. In the seventh 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 2.67–3.12 Å. In the eighth 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 2.73–3.08 Å. In the ninth 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 2.72–3.24 Å. In the tenth 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 2.71–3.10 Å. In the eleventh 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 2.69–3.36 Å. In the twelfth 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 2.71–3.02 Å. In the thirteenth 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 2.70–3.06 Å. In the fourteenth 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 2.71–2.99 Å. In the fifteenth 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 2.68–3.22 Å. In the sixteenth 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 2.69–3.03 Å. In the seventeenth 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 2.71–3.12 Å. In the eighteenth 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 2.68–3.30 Å. In the nineteenth 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 2.71–3.04 Å. In the twentieth 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 2.70–3.06 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the twenty-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 2.70–3.08 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.97 Å. In the twenty-fourth 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 2.69–3.36 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.25 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.04 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.60 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.84–2.41 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.83–2.40 Å. In the fourth Co4+ site, Co4+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.80–2.07 Å. There are twenty-eight inequivalent Cu+2.86+ sites. In the first Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Cu–O bond distances ranging from 2.00–2.44 Å. In the second Cu+2.86+ site, Cu+2.86+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four CuO6 octahedra and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. In the third Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 1.96–2.55 Å. In the fourth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one CoO5 square pyramid, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the fifth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.14 Å. In the sixth Cu+2.86+ site, Cu+2.86+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Cu–O bond distances ranging from 1.93–2.31 Å. In the seventh Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the eighth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 2.04–2.31 Å. In the ninth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.33 Å. In the tenth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 2.02–2.25 Å. In the eleventh Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. In the twelfth Cu+2.86+ site, Cu+2.86+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and corners with two CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Cu–O bond distances ranging from 2.00–2.33 Å. In the thirteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CuO6 octahedra and corners with two CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cu–O bond distances ranging from 1.81–1.89 Å. In the fourteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one CuO5 square pyramid, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. In the fifteenth Cu+2.86+ site, Cu+2.86+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co2(CuO4)6 by Materials Project

Ba3Sr5Co2(CuO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.87 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.82 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.84 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to two Ba, two Sr, and two equivalent Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fifth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the sixth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the seventh O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two equivalent Co atoms. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the fifteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3(CuO4)5 by Materials Project

Ba4Sr4Co3(CuO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.50 Å. The Ba–Cu bond length is 2.57 Å. There are a spread of Ba–O bond distances ranging from 2.43–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.53 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.30–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.55 Å. There are a spread of Ba–O bond distances ranging from 2.40–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.53 Å. The Ba–Cu bond length is 2.49 Å. There are a spread of Ba–O bond distances ranging from 2.48–3.12 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.51 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.27–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.36 Å. The Ba–Cu bond length is 2.57 Å. There are a spread of Ba–O bond distances ranging from 2.33–3.10 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.56 Å. The Ba–Cu bond length is 2.54 Å. There are a spread of Ba–O bond distances ranging from 2.44–3.22 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.59 Å. There are a spread of Ba–O bond distances ranging from 2.41–3.12 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.46 Å) and one longer (2.55 Å) Ba–Cu bond lengths. There are a spread of Ba–O bond distances ranging from 2.46–3.13 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.55 Å. The Ba–Cu bond length is 2.51 Å. There are a spread of Ba–O bond distances ranging from 2.45–3.15 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.27–3.01 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.43 Å. The Ba–Cu bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.38–3.10 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Ba–Co bond length is 2.44 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.30–3.08 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Ba–Co bond length is 2.39 Å. The Ba–Cu bond length is 2.48 Å. There are a spread of Ba–O bond distances ranging from 2.37–3.09 Å. There are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.48 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.17–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Cu+2.40+ and five O2- atoms. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.13–2.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.99 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co4+, one Cu+2.40+, and five O2- atoms. The Sr–Co bond length is 2.38 Å. The Sr–Cu bond length is 2.51 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.67 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.58 Å. There are a spread of Sr–O bond distances ranging from 2.23–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.40 Å) and one longer (2.54 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.20–3.15 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Cu+2.40+ and four O2- atoms. The Sr–Cu bond length is 2.51 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.60 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Sr–Co bond length is 2.34 Å. The Sr–Cu bond length is 2.56 Å. There are a spread of Sr–O bond distances ranging from 2.26–3.03 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and seven O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.14–3.07 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.33 Å. The Sr–Cu bond length is 2.56 Å. There are a spread of Sr–O bond distances ranging from 2.21–3.03 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two Cu+2.40+ and seven O2- atoms. There are one shorter (2.37 Å) and one longer (2.49 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.15–3.13 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.52 Å. There are a spread of Sr–O bond distances ranging from 2.12–3.00 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu+2.40+ and four O2- atoms. The Sr–Cu bond length is 2.58 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.58 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Co4+, one Cu+2.40+, and six O2- atoms. The Sr–Co bond length is 2.40 Å. The Sr–Cu bond length is 2.62 Å. There are a spread of Sr–O bond distances ranging from 2.20–3.00 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two Cu+2.40+ and six O2- atoms. There are one shorter (2.37 Å) and one longer (2.53 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.14–2.99 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two Cu+2.40+ and five O2- atoms. There are one shorter (2.32 Å) and one longer (2.63 Å) Sr–Cu bond lengths. There are a spread of Sr–O bond distances ranging from 2.22–2.91 Å. There are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.59 Å. In the second Co4+ site, Co4+ is bonded in a 3-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.30 Å. In the third Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.54 Å. In the fourth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.20 Å. In the fifth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.54 Å. In the sixth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.19 Å. In the seventh Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.52 Å. In the eighth Co4+ site, Co4+ is bonded in a 3-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.46 Å. In the ninth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.15 Å. In the tenth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.22 Å. In the eleventh Co4+ site, Co4+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.14 Å. In the twelfth Co4+ site, Co4+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.25 Å. There are twenty inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.13 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.11 Å. In the fourth Cu+2.40+ site, Cu+2.40+ is bonded in a distorted square co-planar geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.12 Å. In the fifth Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the sixth Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.24 Å. In the seventh Cu+2.40+ site, Cu+2.40+ is bonded in a 2-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.27 Å. In the eighth Cu+2.40+ site, Cu+2.40+ is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.35 Å. In the ninth Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.25 Å. In the tenth Cu+2.40+ site, Cu+2.40+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. In the eleventh Cu+2.40+ site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co3Cu5O24 by Materials Project

Ba3Sr5Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.86 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.86 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.82 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.85–2.04 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.00 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fourth O site, O is bonded to two Ba, two Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the sixth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the seventh O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the ninth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with twelve OBa2Sr2CoCu octahedra and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the thirteenth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the seventeenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form a mixture of distorted face and corner-sharing OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twenty-third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the twenty-fourth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2Cu2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3Cu5O24 by Materials Project

Ba4Sr4Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–2.09 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the sixth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the nineteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the twenty-first O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-shari

36 MATERIALS SCIENCE↗