DOI: 10.17188/1475884
title: Materials Data on La7SmCrFe7O20 by Materials Project

description: SmLa7CrFe7O20 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 2.33–2.82 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 2.32–2.81 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 2.33–2.78 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.81 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 2.36–2.92 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 2.38–3.06 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 2.38–3.06 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 2.37–3.06 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 2.33–2.92 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 2.37–3.06 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 2.37–3.06 Å. In the eighth 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 2.38–2.89 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 2.36–3.04 Å. In the tenth 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 2.38–2.94 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 2.37–3.07 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 2.38–3.05 Å. In the thirteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.56 Å. In the fourteenth 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 2.33–3.09 Å. In the fifteenth 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 2.37–3.07 Å. In the sixteenth 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 2.38–3.07 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 2.36–3.06 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 2.36–3.03 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 2.38–2.95 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 2.39–3.05 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 2.39–3.06 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 2.38–3.06 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 2.37–3.04 Å. In the twenty-fourth 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 2.36–2.98 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 2.37–3.04 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.11 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 2.38–3.05 Å. In the twenty-eighth 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 2.37–3.04 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.44 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Cr–O bond distances ranging from 2.01–2.42 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cr–O bond distances ranging from 2.01–2.43 Å. In the fourth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CrO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Cr–O bond distances ranging from 2.02–2.44 Å. There are twenty-eight 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 2.04–2.30 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 2.04–2.30 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 2.04–2.29 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Fe–O bond distances ranging from 2.03–2.30 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 2.04–2.30 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CrO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Fe–O bond distances ranging from 2.04–2.29 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 2.04–2.29 Å. In the eighth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CrO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Fe–O bond distances ranging from 2.05–2.28 Å. In the ninth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 2.04–2.27 Å. In the tenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CrO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Fe–O bond distances ranging from 2.05–2.28 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are four shorter (2.05 Å) and two longer (2.27 Å) Fe–O bond lengths. In the twelfth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the thirteenth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the fourteenth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the fifteenth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the sixteenth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the seventeenth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. In the eighteenth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that