SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
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,
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+
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
CaCo2(CuO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.79 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.78–1.86 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ca2+, one Co4+, and one Cu3+ atom to form distorted edge-sharing OCa2CoCu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Cu3+ atoms.
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
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,