DOI: 10.17188/1475991
title: Materials Data on Ca7MgCo7CuO20 by Materials Project

description: Ca7MgCo7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Co+3.14+, one Cu2+, and seven O2- atoms. The Ca–Co bond length is 2.17 Å. The Ca–Cu bond length is 2.31 Å. There are a spread of Ca–O bond distances ranging from 2.21–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Co+3.14+, one Cu2+, and seven O2- atoms. The Ca–Co bond length is 2.18 Å. The Ca–Cu bond length is 2.30 Å. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.14 Å) and one longer (2.39 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Co+3.14+ and five O2- atoms. There are one shorter (2.16 Å) and one longer (2.34 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.62 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.17 Å) and one longer (2.30 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.21–2.89 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.16 Å) and one longer (2.33 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.18–2.99 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Co+3.14+, one Cu2+, and seven O2- atoms. The Ca–Co bond length is 2.20 Å. The Ca–Cu bond length is 2.30 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.96 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.33 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–2.85 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.15 Å) and one longer (2.33 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–2.95 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.15 Å) and one longer (2.38 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.91 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Co+3.14+, one Cu2+, and six O2- atoms. The Ca–Co bond length is 2.23 Å. The Ca–Cu bond length is 2.27 Å. There are a spread of Ca–O bond distances ranging from 2.23–3.01 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.16 Å) and one longer (2.32 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.23–2.98 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co+3.14+ and seven O2- atoms. There are one shorter (2.13 Å) and one longer (2.33 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Co+3.14+ and four O2- atoms. The Ca–Co bond length is 2.48 Å. There are a spread of Ca–O bond distances ranging from 1.88–2.49 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.00–2.82 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Ca–Cu bond length is 2.52 Å. There are a spread of Ca–O bond distances ranging from 2.02–2.75 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.92–2.50 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.89 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.94–2.91 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Ca–Cu bond length is 2.48 Å. There are a spread of Ca–O bond distances ranging from 1.93–2.95 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.98–2.70 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Ca–Cu bond length is 2.51 Å. There are a spread of Ca–O bond distances ranging from 1.97–2.93 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.75 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Ca–Cu bond length is 2.53 Å. There are a spread of Ca–O bond distances ranging from 1.97–2.81 Å. In the twenty-fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.97–2.81 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.90 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.97–2.85 Å. In the twenty-eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.91–2.74 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Co+3.14+ and five O2- atoms. There are one shorter (2.16 Å) and one longer (2.20 Å) Mg–Co bond lengths. There are a spread of Mg–O bond distances ranging from 1.99–2.49 Å. In the second Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to one Co+3.14+ and five O2- atoms. The Mg–Co bond length is 2.10 Å. There are a spread of Mg–O bond distances ranging from 2.03–2.64 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Co+3.14+ and five O2- atoms. There are one shorter (2.13 Å) and one longer (2.23 Å) Mg–Co bond lengths. There are a spread of Mg–O bond distances ranging from 2.03–2.43 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.59–2.30 Å. There are twenty-eight inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.68–1.83 Å. In the second Co+3.14+ site, Co+3.14+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.86 Å. In the third Co+3.14+ site, Co+3.14+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–1.86 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.86 Å. In the fifth Co+3.14+ site, Co+3.14+ 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 1.69–1.93 Å. In the sixth Co+3.14+ site, Co+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–1.85 Å. In the seventh Co+3.14+ site, Co+3.14+ 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 1.72–1.87 Å. In the eighth Co+3.14+ site, Co+3.14+ 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 1.83–1.89 Å. In the ninth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.42 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.56 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.32 Å. In the thirteenth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.37 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.38 Å. In the fifteenth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.06–2.22 Å. In the sixteenth Co+3.14+ site, Co+3.14+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.99–2.50 Å. In the seventeenth Co+3.14+ site, Co+3.14+ is bonded in a 6-coordinate geometry to two Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–2.53 Å. In the eighteenth Co+3.14+ site, Co+3.14+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.58 Å. In the nineteenth Co+3.14+ site, Co+3.14+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.62–2.55 Å. In the twentieth Co+3.14+ site, Co+3.14+ is bonded in a 1-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.67–2.56 Å. In the twenty-first Co+3.14+ site, Co+3.14+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.57 Å. In the twenty-second Co+3.14+ site, Co+3.14+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.54 Å. In the twenty-third Co+3.14+ site, Co+3.14+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.59 Å. In the twenty-fourth Co+3.14+ site, Co+3.14+ is bonded in a 3-coordinate geometry to one Mg2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.56 Å. In the twenty-fifth Co+3.14+ site, Co+3.14+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.57 Å. In the twenty-sixth Co+3.14+ site, Co+3.14+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.74–2.58 Å. In the twenty-seventh Co+3.14+ site, Co+3.14+ is bonded in a 3-coordinate geometry to one Mg2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–2.57 Å. In the twenty-eighth Co+3.14+ site, Co+3.14+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.51 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site