DOI: 10.17188/1475705
title: Materials Data on La6Sm2Cr5Fe3O20 by Materials Project

description: Sm2La6Cr5Fe3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.47 Å. In the second Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.50 Å. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.85 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.56 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.98 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.82 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.49 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.44 Å. There are twenty-four inequivalent La3+ sites. In the 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 2.38–3.06 Å. In the second 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 2.33–2.93 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.08 Å. In the fourth 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 2.33–2.57 Å. In the fifth 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 2.34–2.54 Å. In the 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 2.32–2.93 Å. In the seventh La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.10 Å. In the eighth 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 2.37–2.57 Å. In the ninth 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 2.30–2.90 Å. In the tenth 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 2.33–2.58 Å. In the eleventh 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 2.33–2.95 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 2.34–3.01 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 2.35–2.98 Å. In the fourteenth 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 2.34–2.99 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.08 Å. In the sixteenth 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 2.35–2.58 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 2.32–3.03 Å. In the eighteenth 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 2.32–2.63 Å. In the nineteenth 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 2.37–2.90 Å. In the twentieth 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 2.38–2.57 Å. In the twenty-first 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 2.34–2.54 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 2.34–3.01 Å. In the twenty-third 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 2.33–3.02 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 2.33–3.02 Å. There are twenty inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Cr–O bond distances ranging from 2.03–2.41 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Cr–O bond distances ranging from 2.00–2.09 Å. In the fourth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Cr–O bond distances ranging from 2.03–2.41 Å. In the fifth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Cr–O bond distances ranging from 2.03–2.40 Å. In the sixth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.12 Å. In the seventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Cr–O bond distances ranging from 2.03–2.49 Å. In the eighth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Cr–O bond distances ranging from 2.02–2.42 Å. In the ninth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Cr–O bond distances ranging from 2.05–2.39 Å. In the tenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.11 Å. In the eleventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Cr–O bond distances ranging from 2.03–2.37 Å. In the twelfth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Cr–O bond distances ranging from 2.03–2.36 Å. In the thirteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Cr–O bond distances ranging from 2.02–2.44 Å. In the fourteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 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 2.03–2.45 Å. In the fifteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four 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 2.04–2.42 Å. In the sixteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Cr–O bond distances ranging from 2.03–2.32 Å. In the seventeenth Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of Cr–O bond distances ranging from 2.08–2.46 Å. In the eighteenth Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.48 Å. In the nineteenth Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Cr–O bond distances ranging from 2.03–2.41 Å. In the twentieth Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–O bond distances ranging from 2.03–2.52 Å. There are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Fe–O bond distances rang