DOI: 10.17188/1475775
title: Materials Data on Sr7CaFe4(CoO5)4 by Materials Project

description: Sr7CaFe4(CoO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Sr2+ sites. In the first 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 1.90–2.42 Å. In the second 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 1.90–2.43 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.91 Å) and two longer (2.42 Å) Sr–O bond lengths. In the fourth 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 1.82–2.43 Å. In the fifth 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 1.90–2.42 Å. In the sixth 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 1.88–2.94 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.92 Å) and one longer (2.62 Å) Sr–O bond lengths. In the eighth 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 1.91–2.83 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.61 Å) Sr–O bond lengths. In the tenth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.88 Å) and one longer (2.53 Å) Sr–O bond lengths. 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 1.85–2.94 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.88 Å) and one longer (2.54 Å) Sr–O bond lengths. In the thirteenth 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 1.90–2.89 Å. In the fourteenth 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 1.64–2.27 Å. In the fifteenth 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 1.72–2.31 Å. In the sixteenth 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 1.70–2.36 Å. In the seventeenth 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 1.66–2.31 Å. In the eighteenth 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 1.69–2.36 Å. In the nineteenth 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 1.66–2.33 Å. In the twentieth 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 1.72–2.31 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.74–3.03 Å. In the twenty-second 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 1.70–2.53 Å. In the twenty-third 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 1.71–2.95 Å. In the twenty-fourth 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 1.70–2.54 Å. In the twenty-fifth 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 1.71–2.56 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.69–3.04 Å. In the twenty-seventh 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 1.72–2.53 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.69–3.02 Å. There are four inequivalent Ca2+ sites. In the first 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 1.76–2.45 Å. In the second 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 1.77–2.44 Å. In the third 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 1.78–2.46 Å. In the fourth 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 1.61–2.24 Å. There are sixteen inequivalent Fe3+ sites. In the first 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 1.89–2.54 Å. In the second 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 1.94–2.05 Å. In the third 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 1.93–1.95 Å. In the fourth 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 1.93–2.07 Å. In the fifth 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 1.90–2.56 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.93 Å) and one longer (2.08 Å) Fe–O bond lengths. In the seventh 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 1.92–2.04 Å. In the eighth 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 1.94–2.05 Å. In the ninth 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 1.85–2.76 Å. In the tenth 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 eleventh 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 1.86–2.69 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the thirteenth Fe3+ site, Fe3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.91 Å) and one longer (1.95 Å) Fe–O bond length. In the fourteenth 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 1.92–2.71 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.93 Å) Fe–O bond length. 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 1.94–2.70 Å. There are sixteen inequivalent Co3+ sites. In the first 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 1.65–2.11 Å. In the second 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 1.72–2.03 Å. In the third 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 1.82–1.98 Å. In the fourth Co3+ site, Co3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (2.10 Å) Co–O bond length. In the fifth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.99 Å) Co–O bond length. In the sixth 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 1.73–2.10 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 1.78–2.07 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 1.74–2.03 Å. In the ninth 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 1.96–2.20 Å. In the tenth 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 1.84–2.20 Å. In the eleventh 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 1.85–2.16 Å. In the twelfth 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 1.91–2.18 Å. In the thirteenth 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 1.96–2.08 Å. In the fourteenth 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 1.91–2.16 Å. In the fifteenth 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 1.97–2.20 Å. In the sixteenth 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 1.85–2.18 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Co3+ and one O2- atom. The O–O bond length is 2.21 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Co3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Co3+ and one O2- atom. The O–O bond length is 2.18 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Co3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Co3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Co3+ and one O2- atom. The O–O bond length is 2.21 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Co3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Co3+ and one O2- atom. The O–O bond length is 2.15 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular s