DOI: 10.17188/1475691
title: Materials Data on La7SmMnFe7O20 by Materials Project

description: SmLa7MnFe7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) Sm–Fe bond lengths. There are a spread of Sm–O bond distances ranging from 2.34–2.66 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one Mn2+, one Fe2+, and five O2- atoms. The Sm–Mn bond length is 2.46 Å. The Sm–Fe bond length is 2.31 Å. There are a spread of Sm–O bond distances ranging from 2.39–2.70 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.32 Å) and one longer (2.49 Å) Sm–Fe bond lengths. There are a spread of Sm–O bond distances ranging from 2.36–2.70 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.99–2.39 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted pentagonal bipyramidal geometry to two Fe2+ and five O2- atoms. There are one shorter (2.36 Å) and one longer (2.46 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.43–2.70 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to one Mn2+, one Fe2+, and five O2- atoms. The La–Mn bond length is 2.48 Å. The La–Fe bond length is 2.33 Å. There are a spread of La–O bond distances ranging from 2.48–2.70 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to one Mn2+, one Fe2+, and six O2- atoms. The La–Mn bond length is 2.49 Å. The La–Fe bond length is 2.33 Å. There are a spread of La–O bond distances ranging from 2.44–3.13 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.50 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.44–2.73 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.33 Å) and one longer (2.49 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.41–2.67 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.51 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.45–2.73 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.51 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to one Mn2+, one Fe2+, and five O2- atoms. The La–Mn bond length is 2.49 Å. The La–Fe bond length is 2.32 Å. There are a spread of La–O bond distances ranging from 2.47–2.74 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.68 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.49 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.68 Å. In the eleventh La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.34 Å) and one longer (2.50 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. In the twelfth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.33 Å) and one longer (2.50 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.45–2.73 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to two Fe2+ and five O2- atoms. There are one shorter (2.35 Å) and one longer (2.49 Å) La–Fe bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.68 Å. In the fourteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.65 Å. There are a spread of La–O bond distances ranging from 2.03–2.54 Å. In the fifteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.66 Å. There are a spread of La–O bond distances ranging from 2.03–2.57 Å. In the sixteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.03–2.55 Å. In the seventeenth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are three shorter (2.05 Å) and one longer (2.54 Å) La–O bond lengths. In the eighteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and four O2- atoms. The La–Fe bond length is 2.63 Å. There are a spread of La–O bond distances ranging from 2.06–2.49 Å. In the nineteenth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.99–2.50 Å. In the twentieth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.04–2.50 Å. In the twenty-first La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.03–2.59 Å. In the twenty-second La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.02–2.56 Å. In the twenty-third La3+ site, La3+ is bonded in a 3-coordinate geometry to one Fe2+ and five O2- atoms. The La–Fe bond length is 2.65 Å. There are a spread of La–O bond distances ranging from 2.04–3.02 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.03–2.52 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.04–3.01 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.05–2.52 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.04–2.58 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.99–2.52 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.86 Å. In the second Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.86 Å. In the third Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–2.86 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 3-coordinate geometry to one Sm3+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–2.85 Å. There are twenty-eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.89 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–1.90 Å. In the third Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–1.91 Å. In the fourth Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–1.89 Å. In the fifth Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–1.89 Å. In the sixth Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Fe–O bond length. In the seventh Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.89 Å. In the eighth Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.87 Å) and one longer (1.89 Å) Fe–O bond length. In the ninth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.25–2.50 Å. In the tenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.23–2.52 Å. In the eleventh Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to one Sm3+, one La3+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.20–2.47 Å. In the twelfth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.24–2.50 Å. In the thirteenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two Sm3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.21–2.48 Å. In the fourteenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.24–2.52 Å. In the fifteenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.28–2.49 Å. In the sixteenth Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two La3+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.23–2.51 Å. In the seventeenth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.76 Å. In the eighteenth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.76 Å. In the nineteenth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.77 Å. In the twentieth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.77 Å. In the twenty-first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.77 Å. In the twenty-second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.78 Å. In the twenty-third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Sm3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.78 Å. In the twenty-fourth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Sm3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.77 Å. In the twenty-fifth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.76 Å. In the twenty-sixth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one La3+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.76 Å. In the twenty-s