Materials Data on Sr3Ca5Fe5Co3O20 by Materials Project

Dataset · Sun Jun 03 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1475928· OSTI ID:1475928

Sr3Ca5Fe5Co3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.65–2.41 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.68–2.29 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.67–2.28 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.64–2.93 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.61–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.64–2.62 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.88–2.46 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.87–2.42 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.94–2.43 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.94–2.94 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.96 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.91–2.99 Å. There are twenty inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.57–2.11 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.58–2.24 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.58–2.12 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.53–2.19 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.52–2.14 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–3.00 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.94 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.54–2.96 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.51–2.92 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.89 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.78–2.40 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.75–2.30 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.79–2.42 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.84–2.42 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.94–2.41 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.80–2.76 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.81–2.93 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.82–2.97 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.73–2.89 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.84–3.00 Å. There are twenty 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 1.96–2.12 Å. In the second 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 2.00–2.15 Å. In the third 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 1.75–1.99 Å. In the fourth 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 1.79–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.71 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.68 Å. In the seventh Fe3+ site, Fe3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.59 Å. In the eighth Fe3+ site, Fe3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.54 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.60 Å. In the tenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.61 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.48 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.49 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.96 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.17 Å. In the seventeenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.45 Å. In the eighteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (2.00 Å) Fe–O bond length. In the nineteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.00 Å. In the twentieth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. There are twelve inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.12 Å. In the second Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.95–2.24 Å. In the third Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.92–2.15 Å. In the fourth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. In the fifth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.95–2.16 Å. In the sixth Co3+ site, Co3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.03 Å. In the seventh 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 1.78–1.98 Å. In the eighth 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 1.81–1.95 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 1.74–1.99 Å. In the tenth 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 1.86–1.99 Å. In the eleventh Co3+ site, Co3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.70 Å) and two longer (2.02 Å) Co–O bond length. In the twelfth 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 1.69–1.97 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Fe3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Fe3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Co3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Co3

• 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: 1475928
• Report Number(s): mp-1076614
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Co-Fe-O-Sr
Sr3Ca5Fe5Co3O20
crystal structure