DOI: 10.17188/1475865
title: Materials Data on La7SmMn4(FeO5)4 by Materials Project

description: SmLa7Mn4(FeO5)4 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 seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.81 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.80 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.80 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.88 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.88 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.12 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.12 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.12 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.12 Å. In the seventh La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.12 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the ninth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.09 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.11 Å. In the eleventh La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.11 Å. In the twelfth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.13 Å. In the thirteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.85 Å. In the fifteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.86 Å. In the sixteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.85 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.11 Å. In the eighteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.10 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the twentieth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.12 Å. In the twenty-first La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.12 Å. In the twenty-second La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.10 Å. In the twenty-third La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.10 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.13 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.10 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.12 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.87 Å. There are sixteen inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mn–O bond distances ranging from 2.02–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the sixth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the seventh Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the eighth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the ninth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the tenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the eleventh Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the twelfth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. There are sixteen inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Fe–O bond distances ranging from 2.05–2.31 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Fe–O bond distances ranging from 2.05–2.31 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Fe–O bond distances ranging from 2.06–2.31 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Fe–O bond distances ranging from 2.05–2.30 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Fe–O bond distances ranging from 2.05–2.32 Å. In the eighth Fe2+ site,