Materials Data on Sr4Ca4Fe3(CoO4)5 by Materials Project

Dataset · Tue Jun 05 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1475870· OSTI ID:1475870

Sr4Ca4Fe3(CoO4)5 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 Fe3+ and five O2- atoms. The Sr–Fe bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.84 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 2.09–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Fe3+, one Co3+, and five O2- atoms. The Sr–Fe bond length is 2.67 Å. The Sr–Co bond length is 2.41 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.80 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Co3+ and five O2- atoms. The Sr–Co bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.13–2.85 Å. In the fifth 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 2.10–2.92 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 2.14–2.77 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Co3+ and five O2- atoms. The Sr–Co bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.90 Å. In the eighth 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 2.11–2.90 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.49 Å. The Sr–Co bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.92 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.42 Å. The Sr–Co bond length is 2.28 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.86 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.47 Å. The Sr–Co bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.33–2.89 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.42 Å. The Sr–Co bond length is 2.33 Å. There are a spread of Sr–O bond distances ranging from 2.30–2.95 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.42 Å. The Sr–Co bond length is 2.26 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.91 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.43 Å. The Sr–Co bond length is 2.27 Å. There are a spread of Sr–O bond distances ranging from 2.36–2.92 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.42 Å. The Sr–Co bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.94 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.43 Å. The Sr–Co bond length is 2.26 Å. There are a spread of Sr–O bond distances ranging from 2.33–2.92 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 1.96–2.94 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 2.01–2.86 Å. In the 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 1.98–2.93 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 1.99–2.99 Å. In the 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 1.99–2.88 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 2.01–2.81 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 1.98–2.94 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 1.96–2.93 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to two Co3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.44 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.13–3.02 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Co3+ and seven O2- atoms. There are one shorter (2.21 Å) and one longer (2.39 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–3.00 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to two Co3+ and seven O2- atoms. There are one shorter (2.21 Å) and one longer (2.42 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–3.06 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Fe3+, one Co3+, and six O2- atoms. The Ca–Fe bond length is 2.39 Å. The Ca–Co bond length is 2.18 Å. There are a spread of Ca–O bond distances ranging from 2.20–3.07 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Ca–Fe bond length is 2.42 Å. The Ca–Co bond length is 2.22 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.98 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Ca–Fe bond length is 2.45 Å. The Ca–Co bond length is 2.21 Å. There are a spread of Ca–O bond distances ranging from 2.25–3.06 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co3+ and seven O2- atoms. There are one shorter (2.24 Å) and one longer (2.41 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.16–3.03 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Ca–Fe bond length is 2.41 Å. The Ca–Co bond length is 2.20 Å. There are a spread of Ca–O bond distances ranging from 2.25–3.06 Å. There are twelve inequivalent Fe3+ sites. In the first 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 1.83–2.58 Å. In the second Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.61 Å. In the third 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 1.85–2.59 Å. In the fourth 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 1.84–2.58 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.60 Å. In the sixth 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 1.74–2.63 Å. In the seventh 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 1.84–2.59 Å. In the eighth 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 1.76–2.61 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.60 Å. In the tenth 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 1.87–2.59 Å. In the eleventh 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 1.75–2.63 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.62 Å. There are twenty inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.59 Å. In the second Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.49 Å. In the third Co3+ site, Co3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.48 Å. In the fourth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.69 Å. In the fifth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.62 Å. In the sixth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.61 Å. In the seventh Co3+ site, Co3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.52 Å. In the eighth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.47 Å. In the ninth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–1.90 Å. In the tenth Co3+ site, Co3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. In the eleventh Co3+ site, Co3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. In the twelfth Co3+ site, Co3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–1.97 Å. In the thirteenth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the fourteenth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. In the fifteenth Co3+ site, Co3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–1.91 Å. In the sixteenth Co3+ site, Co3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.02 Å. In the seventeenth Co3+ site, Co3+ is bonded in a 6-coordinate geometry to one Sr2+, one Ca2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.50 Å. In the eighteenth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.50 Å. In the n

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1475870
• Report Number(s): mp-1076502
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Co-Fe-O-Sr
Sr4Ca4Fe3(CoO4)5
crystal structure