Materials Data on Sr2Ca2MnFe3O10 by Materials Project
Sr2Ca2MnFe3O10 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 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.63 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.83 Å. In the second 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 2.19–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.16–2.79 Å. In the fourth 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 2.12–2.89 Å. In the fifth 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 2.10–2.88 Å. In the sixth 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 2.13–2.89 Å. In the seventh 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 2.15–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.63 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.88 Å. In the ninth 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 2.47 Å. The Sr–Fe bond length is 2.28 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.93 Å. In the tenth 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 2.41 Å. The Sr–Fe bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.34–2.89 Å. In the eleventh 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 2.43 Å. The Sr–Fe bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.33–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.28 Å) and one longer (2.40 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.32–2.94 Å. In the thirteenth 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 2.41 Å. The Sr–Fe bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.95 Å. In the fourteenth 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 2.42 Å. The Sr–Fe bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.42–2.97 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.28 Å) and one longer (2.42 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.28–2.96 Å. In the sixteenth 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 2.42 Å. The Sr–Fe bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.39–2.97 Å. There are sixteen inequivalent Ca2+ sites. In the 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 1.98–3.07 Å. In the 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 2.05–2.98 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Ca–Mn bond length is 2.56 Å. There are a spread of Ca–O bond distances ranging from 1.98–3.04 Å. In the fourth 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 1.97–3.11 Å. In the fifth 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 1.96–2.60 Å. In the 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 2.01–2.82 Å. In the 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 2.05–2.92 Å. In the 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 1.99–2.88 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Fe3+ and five O2- atoms. There are one shorter (2.19 Å) and one longer (2.44 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.18–2.75 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.19 Å) and one longer (2.35 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–3.02 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Fe3+ and six O2- atoms. There are one shorter (2.19 Å) and one longer (2.41 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.19–3.10 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Fe3+ and six O2- atoms. There are one shorter (2.20 Å) and one longer (2.38 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.15–3.05 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.44 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.21–3.08 Å. In the fourteenth 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 2.44 Å. The Ca–Fe bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 2.29–3.00 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Fe3+ and six O2- atoms. There are one shorter (2.21 Å) and one longer (2.43 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.17–2.93 Å. In the sixteenth 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 2.42 Å. The Ca–Fe bond length is 2.23 Å. There are a spread of Ca–O bond distances ranging from 2.27–3.02 Å. There are eight inequivalent Mn3+ sites. In the first 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 1.92–2.63 Å. In the second Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.60 Å. In the third 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 1.92–2.61 Å. In the fourth 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 1.97–2.62 Å. In the fifth 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 1.88–2.56 Å. In the 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 1.94–2.61 Å. In the seventh 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 1.96–2.62 Å. In the eighth 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 1.98–2.63 Å. There are twenty-four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.46 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.55 Å. In the third Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.46 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.55 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.46 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.55 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.44 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.60 Å. In the ninth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.91 Å. In the tenth Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the eleventh 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 twelfth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. In the thirteenth 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 1.88–1.91 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the fifteenth 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 1.87–1.90 Å. In the sixteenth 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 1.90–1.95 Å. In the seventeenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.63 Å. In the eighteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.61 Å. In the nineteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.62 Å. In the twentieth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.62 Å. In the twenty-first Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.62 Å. In the twenty-second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.63 Å. In the twenty-third
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1475841
- Report Number(s):
- mp-1076444
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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