DOI: 10.17188/1475786
title: Materials Data on Ca7MgMn7FeO20 by Materials Project

description: Ca7MgMn7FeO20 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 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–3.02 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.32–2.96 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Mn3+, one Fe3+, and five O2- atoms. The Ca–Mn bond length is 2.31 Å. The Ca–Fe bond length is 2.17 Å. There are a spread of Ca–O bond distances ranging from 2.22–2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.19 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–3.04 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.20 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.26–3.04 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.20 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.21 Å) and one longer (2.35 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–3.08 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.20 Å) and one longer (2.40 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–2.97 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–3.07 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.19 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Ca–Mn bond length is 2.36 Å. The Ca–Fe bond length is 2.18 Å. There are a spread of Ca–O bond distances ranging from 2.27–3.06 Å. In the fourteenth 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 1.90–2.56 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 2.01–2.93 Å. In the sixteenth 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 2.00–2.85 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 1.95–2.49 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 2.03–2.90 Å. In the nineteenth 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 1.96–2.39 Å. In the twentieth 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 1.98–2.84 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 2.02–2.75 Å. In the twenty-second 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 1.94–2.89 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 2.03–2.73 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.91–2.84 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 2.01–2.78 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 1.96–2.89 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.86 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 1.94–2.80 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.18 Å) and one longer (2.23 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.05–2.65 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.13 Å) and one longer (2.27 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.11–2.60 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.14 Å) and one longer (2.27 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.11–2.61 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.69–2.25 Å. There are twenty-eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.87 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–1.89 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.86 Å. In the fourth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–1.91 Å. In the fifth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.88 Å. In the sixth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. In the seventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.36 Å. In the eighth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.31 Å. In the ninth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.29 Å. In the tenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.31 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.34 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–2.67 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.84 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.80–2.61 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.66 Å. In the seventeenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.84–2.65 Å. In the eighteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.83 Å. In the nineteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.65 Å. In the twentieth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.62 Å. In the twenty-first Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. In the twenty-second Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.79 Å. In the twenty-third Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are two shorter (2.05 Å) and one longer (2.10 Å) Mn–O bond lengths. In the twenty-fourth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.63 Å. In the twenty-fifth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. In the twenty-sixth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.80 Å. In the twenty-seventh Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the twenty-eighth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.62 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.77–1.90 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–1.89 Å. In the third Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81