DOI: 10.17188/1475821
title: Materials Data on Ba2Sr6Co5Cu3O20 by Materials Project

description: 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