DOI: 10.17188/1475803
title: Materials Data on Sr7CaFe6(CoO10)2 by Materials Project

description: Sr7CaFe6(CoO10)2 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 distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.69–2.39 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 1.71–2.39 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 1.70–2.31 Å. In the fourth 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 1.68–2.26 Å. In the fifth 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 1.69–2.41 Å. In the sixth 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 1.68–3.00 Å. In the 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 1.69–2.57 Å. In the eighth 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 1.70–2.99 Å. In the ninth 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 1.67–2.56 Å. In the tenth 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 1.68–3.01 Å. In the eleventh 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 1.65–2.55 Å. In the twelfth 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 1.68–2.66 Å. In the thirteenth 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 1.70–2.54 Å. In the fourteenth 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 1.85–2.38 Å. In the fifteenth 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 1.87–2.45 Å. In the sixteenth 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 1.88–2.45 Å. In the seventeenth 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 1.84–2.43 Å. In the eighteenth 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 1.86–2.42 Å. In the nineteenth 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 1.86–2.41 Å. In the twentieth 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 1.88–2.43 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.88–2.87 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.55 Å) Sr–O bond lengths. In the twenty-third Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.90–2.94 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.90 Å) and one longer (2.60 Å) Sr–O bond lengths. In the twenty-fifth 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 1.88–2.88 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.86 Å) and one longer (2.59 Å) Sr–O bond lengths. In the twenty-seventh 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 1.86–2.97 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.99 Å) and one longer (2.60 Å) Sr–O bond lengths. There are four 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 1.58–2.15 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–2.14 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.58–2.09 Å. In the fourth 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 1.75–2.41 Å. There are twenty-four inequivalent Fe3+ sites. In the first 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 2.00–2.13 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 1.99–2.12 Å. In the third 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 1.99–2.12 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 1.83–1.95 Å. In the fifth 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 1.86–1.99 Å. In the sixth 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 1.84–2.05 Å. In the seventh 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 1.84–2.04 Å. In the eighth 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 1.85–1.99 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 1.85–2.74 Å. In the tenth 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 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 1.92–2.75 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Fe–O bond length. In the thirteenth 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 1.97–2.73 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.90 Å) and one longer (1.96 Å) Fe–O bond length. In the fifteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.97 Å) and one longer (2.02 Å) Fe–O bond length. In the sixteenth Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Fe–O bond lengths are 1.94 Å. In the seventeenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.98 Å) Fe–O bond length. In the eighteenth 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 1.93–2.09 Å. 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 1.80–2.00 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 1.93–2.11 Å. In the twenty-first Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. In the twenty-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 1.93–2.11 Å. In the twenty-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 1.84–1.98 Å. In the twenty-fourth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.93 Å) and one longer (2.13 Å) Fe–O bond lengths. There are eight 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 1.92–2.10 Å. In the second 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 1.99–2.13 Å. In the third 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 1.99–2.13 Å. In the fourth 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 1.93–2.09 Å. In the fifth 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 1.92–2.07 Å. In the sixth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Co–O bond length. 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 1.86–2.05 Å. In the eighth 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 1.82–1.97 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+, one Fe3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Fe3+ atoms. 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+, one Fe3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear 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 linear geometry to two Co3+ atoms. In the twelfth