DOI: 10.17188/1475605
title: Materials Data on Ca7MgTiMn7O20 by Materials Project

description: Ca7MgTiMn7O20 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 Mn+2.86+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn+2.86+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.98 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn+2.86+ 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 2.28–3.02 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Ti4+, one Mn+2.86+, and five O2- atoms. The Ca–Ti bond length is 2.26 Å. The Ca–Mn bond length is 2.31 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.50 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn+2.86+ and six 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 2.29–2.96 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn+2.86+ and six O2- atoms. There are one shorter (2.16 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn+2.86+ and six O2- atoms. There are one shorter (2.19 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–2.88 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn+2.86+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.35 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.36–3.00 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn+2.86+ and six 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 2.26–3.00 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn+2.86+ and seven O2- atoms. There are one shorter (2.17 Å) and one longer (2.40 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–3.00 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn+2.86+ and five O2- atoms. There are one shorter (2.21 Å) and one longer (2.33 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.16–2.61 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn+2.86+ and six 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 2.25–3.06 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Ti4+, one Mn+2.86+, and seven O2- atoms. The Ca–Ti bond length is 2.22 Å. The Ca–Mn bond length is 2.34 Å. There are a spread of Ca–O bond distances ranging from 2.32–3.05 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 1.91–2.59 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 1.94–2.92 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 2.02–2.95 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.93–2.48 Å. In the eighteenth 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 1.99–2.66 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Mn+2.86+ and four O2- atoms. The Ca–Mn bond length is 2.43 Å. There are a spread of Ca–O bond distances ranging from 1.82–2.37 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 1.95–2.94 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 2.06–2.87 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Mn+2.86+ and five O2- atoms. The Ca–Mn bond length is 2.54 Å. There are a spread of Ca–O bond distances ranging from 1.94–2.98 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 1.97–2.76 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.91–2.45 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 1.98–2.89 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 2.00–2.86 Å. In the twenty-seventh 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 1.99–2.84 Å. In the twenty-eighth 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 1.98–2.54 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to one Mn+2.86+ and four O2- atoms. The Mg–Mn bond length is 2.19 Å. There are a spread of Mg–O bond distances ranging from 1.92–2.30 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn+2.86+ and five O2- atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.01–2.75 Å. In the third Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to two Mn+2.86+ and five O2- atoms. There are one shorter (2.16 Å) and one longer (2.29 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 1.93–2.80 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.63–2.73 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–1.95 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–1.90 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.06–2.35 Å. There are twenty-eight inequivalent Mn+2.86+ sites. In the first Mn+2.86+ site, Mn+2.86+ 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 second Mn+2.86+ site, Mn+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–1.85 Å. In the third Mn+2.86+ site, Mn+2.86+ 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 1.78–1.91 Å. In the fourth Mn+2.86+ site, Mn+2.86+ 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 1.82–2.03 Å. In the fifth Mn+2.86+ site, Mn+2.86+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.84 Å) Mn–O bond length. In the sixth Mn+2.86+ site, Mn+2.86+ 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 1.99–2.28 Å. In the seventh Mn+2.86+ site, Mn+2.86+ 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 2.04–2.34 Å. In the eighth Mn+2.86+ site, Mn+2.86+ 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 2.04–2.22 Å. In the ninth Mn+2.86+ site, Mn+2.86+ 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 2.10–2.24 Å. In the tenth Mn+2.86+ site, Mn+2.86+ 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 2.00–2.29 Å. In the eleventh Mn+2.86+ site, Mn+2.86+ 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 2.10–2.23 Å. In the twelfth Mn+2.86+ site, Mn+2.86+ 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 2.04–2.31 Å. In the thirteenth Mn+2.86+ site, Mn+2.86+ 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 1.90–2.82 Å. In the fourteenth Mn+2.86+ site, Mn+2.86+ 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 1.96–2.69 Å. In the fifteenth Mn+2.86+ site, Mn+2.86+ is bonded in a 6-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the sixteenth Mn+2.86+ site, Mn+2.86+ 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 1.94–2.09 Å. In the seventeenth Mn+2.86+ site, Mn+2.86+ 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 1.94–2.83 Å. In the eighteenth Mn+2.86+ site, Mn+2.86+ 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 1.92–2.65 Å. In the nineteenth Mn+2.86+ site, Mn+2.86+ is bonded in a 6-coordinate geometry to two Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.63 Å. In the twentieth Mn+2.86+ site, Mn+2.86+ 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-first Mn+2.86+ site, Mn+2.86+ 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 1.98–2.06 Å. In the twenty-second Mn+2.86+ site, Mn+2.86+ is bonded in a 6-coordinate geometry to two Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.61 Å. In the twenty-third Mn+2.86+ site, Mn+2.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. In the twenty-fourth Mn+2.86+ site, Mn+2.86+ 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 1.99–2.81 Å. In the twenty-fifth Mn+2.86+ site, Mn+2.86+ 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 1.93–2.10 Å. In the twenty-sixth