DOI: 10.17188/1475746
title: Materials Data on Ca7MgMn8O20 by Materials Project

description: Ca7MgMn8O20 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 8-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 2.21–3.05 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 (2.17 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.96 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 (2.19 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–3.03 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.18 Å) and one longer (2.32 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.56 Å. In the fifth 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 2.28–2.98 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-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 2.27–3.06 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 (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–3.09 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 (2.23 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.31–2.90 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 (2.20 Å) and one longer (2.39 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–3.00 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 (2.19 Å) and one longer (2.39 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–3.02 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and six O2- atoms. There are one shorter (2.20 Å) and one longer (2.34 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–2.94 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 (2.20 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–3.05 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.17 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.32–2.99 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 1.91–2.55 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 1.99–2.92 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 2.03–2.96 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 1.96–2.47 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 2.01–2.90 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 1.91–2.40 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 1.99–2.95 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 2.05–2.76 Å. In the twenty-second 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 1.90–2.89 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 2.00–2.71 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.89–2.68 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 2.04–2.83 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 1.95–2.79 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 1.97–2.86 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 1.96–2.80 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 (2.15 Å) and one longer (2.22 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.06–2.68 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 2.08–2.65 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 (2.11 Å) and one longer (2.25 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.08–2.67 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 1.61–2.23 Å. There are thirty-two inequivalent Mn3+ sites. In the first 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 1.75–1.83 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 1.86–1.89 Å. In the third 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 1.78–1.90 Å. In the fourth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.88 Å) Mn–O bond length. In the fifth 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 1.75–1.83 Å. In the sixth 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 1.83–1.89 Å. In the seventh 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 1.78–1.88 Å. In the eighth 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 1.84–1.89 Å. In the ninth 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 2.05–2.29 Å. In the tenth 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 2.03–2.38 Å. In the eleventh 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 2.03–2.21 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 2.06–2.28 Å. In the thirteenth 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 2.09–2.30 Å. In the fourteenth 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 2.05–2.34 Å. In the fifteenth 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 2.12–2.22 Å. In the sixteenth 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 2.03–2.33 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 1.78–2.68 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 1.96–2.68 Å. In the nineteenth 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 1.81–2.62 Å. In the twentieth 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 1.98–2.83 Å. In the twenty-first 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 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 1.92–2.64 Å. In the twenty-third 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 1.87–2.65 Å. In the twenty-fourth 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 1.97–2.10 Å. In the twenty-fifth 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 1.96–2.08 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 1.92–2.63 Å. In the twenty-seventh Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are two shorter (2.07 Å) and one longer (2.11 Å) Mn–O bond lengths. In the twenty-eighth 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 1.92–2.81 Å. In the twenty-ninth 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 1.91–2.09 Å. In the thirtieth 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 1.93–2.64 Å. In the thirty-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 rangi