DOI: 10.17188/1475929
title: Materials Data on BaSr7Fe6(CoO10)2 by Materials Project

description: BaSr7Fe6(CoO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Fe3+, one Co3+, and five O2- atoms. The Ba–Fe bond length is 2.75 Å. The Ba–Co bond length is 2.53 Å. There are a spread of Ba–O bond distances ranging from 2.25–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.27–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Fe3+, one Co3+, and five O2- atoms. The Ba–Fe bond length is 2.77 Å. The Ba–Co bond length is 2.49 Å. There are a spread of Ba–O bond distances ranging from 2.27–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Ba–Fe bond length is 2.51 Å. The Ba–Co bond length is 2.39 Å. There are a spread of Ba–O bond distances ranging from 2.45–3.08 Å. There are twenty-eight inequivalent Sr2+ sites. In the first 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 2.15–2.86 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 2.15–2.92 Å. In the third 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 2.13–2.98 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 2.10–2.85 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 2.15–2.93 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 2.16–2.89 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 2.12–2.97 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 2.14–2.86 Å. In the ninth 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 2.16–2.91 Å. In the tenth 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 eleventh 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 2.13–2.95 Å. In the twelfth 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 2.13–2.91 Å. In the thirteenth 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 2.11–2.97 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 2.49 Å. The Sr–Co bond length is 2.39 Å. There are a spread of Sr–O bond distances ranging from 2.32–3.01 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 (2.31 Å) and one longer (2.45 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.31–2.97 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.30–2.97 Å. In the seventeenth 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 2.52 Å. The Sr–Co bond length is 2.36 Å. There are a spread of Sr–O bond distances ranging from 2.35–2.99 Å. In the eighteenth 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 2.46 Å. The Sr–Co bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.29–3.01 Å. In the nineteenth 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 2.54 Å. The Sr–Co bond length is 2.32 Å. There are a spread of Sr–O bond distances ranging from 2.35–2.96 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.33 Å) and one longer (2.43 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.32–2.95 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Fe3+ and five O2- atoms. The Sr–Fe bond length is 2.31 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.95 Å. In the twenty-second 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 2.50 Å. The Sr–Co bond length is 2.28 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.97 Å. In the twenty-third 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 2.48 Å. The Sr–Co bond length is 2.28 Å. There are a spread of Sr–O bond distances ranging from 2.27–3.00 Å. In the twenty-fourth 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 2.48 Å. The Sr–Co bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.27–2.96 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.30 Å) and one longer (2.47 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.31–3.01 Å. In the twenty-sixth 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 2.27 Å. There are a spread of Sr–O bond distances ranging from 2.31–2.99 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.31 Å) and one longer (2.46 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.34–2.96 Å. In the twenty-eighth 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 2.46 Å. The Sr–Co bond length is 2.32 Å. There are a spread of Sr–O bond distances ranging from 2.22–3.03 Å. There are twenty-four inequivalent Fe3+ sites. In the first 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 2.05–2.63 Å. In the second 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 2.04–2.64 Å. In the third 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 2.06–2.58 Å. In the fourth 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 1.89–1.96 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 1.92–1.97 Å. In the sixth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. In the seventh 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 1.92–1.95 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 1.90–1.99 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.59 Å. In the tenth 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 1.87–2.60 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 1.86–2.57 Å. In the twelfth 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 1.85–2.62 Å. In the thirteenth 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 1.90–2.61 Å. In the fourteenth 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 1.82–2.61 Å. In the fifteenth 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 1.89–2.60 Å. In the sixteenth 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 1.84–2.62 Å. In the seventeenth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.63 Å. In the eighteenth 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 1.87–2.58 Å. In the nineteenth 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 1.88–2.64 Å. In the twentieth 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 1.88–2.60 Å. In the twenty-first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.63 Å. In the twenty-second 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 1.87–2.58 Å. In the twenty-third 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 1.86–2.62 Å. In the twenty-fourth 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 1.86–2.62 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 3-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.40 Å. In the second Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.69 Å. In the third 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 2.03–2.60 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 2.03–2.57 Å. In the fifth 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 1.99–2.67 Å. In the sixth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.17 Å. In the seventh Co3+ site, Co3+ is bonded in a distorted rect