DOI: 10.17188/1475879
title: Materials Data on Sr4Ca4Mn7FeO20 by Materials Project

description: Sr4Ca4Mn7FeO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.46 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.34–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.35–2.92 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.46 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.30–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.31 Å) and one longer (2.42 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.38–2.89 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.28–3.02 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.31 Å) and one longer (2.46 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.28–2.95 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Sr–Mn bond length is 2.48 Å. The Sr–Fe bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.37–2.91 Å. In the ninth 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 2.17–2.84 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.71 Å. There are a spread of Sr–O bond distances ranging from 2.22–2.78 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.21–2.81 Å. In the twelfth 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 2.20–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.74 Å. There are a spread of Sr–O bond distances ranging from 2.19–2.81 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.65 Å. There are a spread of Sr–O bond distances ranging from 2.18–2.76 Å. In the fifteenth 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 2.21–2.80 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.18–2.86 Å. There are sixteen 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 (2.23 Å) and one longer (2.47 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.21–2.96 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 (2.26 Å) and one longer (2.55 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.22–2.95 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 (2.25 Å) and one longer (2.41 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.27–2.91 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.24 Å) and one longer (2.45 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.17–2.99 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Ca–Mn bond length is 2.41 Å. The Ca–Fe bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.92 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 (2.24 Å) and one longer (2.50 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.86 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.24 Å) and one longer (2.48 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.26–2.91 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 (2.25 Å) and one longer (2.44 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.90 Å. In the ninth 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 2.07–2.97 Å. In the tenth 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 2.03–2.87 Å. In the eleventh 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 2.03–2.97 Å. In the twelfth 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 2.05–2.94 Å. In the thirteenth 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 2.10–2.92 Å. In the fourteenth 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 2.07–2.92 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 2.07–2.87 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 2.05–2.94 Å. There are twenty-eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the second Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–1.93 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fourth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.84–1.92 Å. In the fifth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.92 Å) Mn–O bond length. In the sixth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.56 Å. In the seventh Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.63 Å. In the eighth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.43 Å. In the ninth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.63 Å. In the tenth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.57 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to two Sr2+ and five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.68 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.65 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.54 Å. In the fourteenth 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 1.94–2.58 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.53 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.61 Å. In the seventeenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–2.51 Å. In the eighteenth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.61 Å. In the nineteenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.50 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 1.95–2.57 Å. In the twenty-first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Sr2+, one Ca2+, and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.57 Å. In the twenty-second Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.58 Å. In the twenty-third Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.59 Å. In the twenty-fourth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.54 Å. In the twenty-fifth 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 1.95–2.58 Å. In the twenty-sixth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.53 Å. In the twenty-seventh 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 1.96–2.58 Å. In the twenty-eighth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.52 Å. There are four inequivalent Fe3+ sites. In the first 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 1.88–1.93 Å. In the second Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to fou