Materials Data on La6Sm2Cr3(FeO4)5 by Materials Project

Dataset · Sat Jun 02 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1475817· OSTI ID:1475817

Sm2La6Cr3(FeO4)5 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 seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.97 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 2.28–2.50 Å. In the third 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 2.29–2.94 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 2.29–2.52 Å. In the fifth 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 2.30–2.47 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 2.31–2.92 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 2.31–2.48 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 2.30–2.49 Å. There are twenty-four 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 2.36–2.94 Å. In the second 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 2.36–2.54 Å. In the third 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 2.39–2.93 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 2.35–2.54 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 2.38–2.94 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 2.38–2.97 Å. In the seventh 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 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 2.39–2.95 Å. In the ninth 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 2.35–2.87 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 2.35–2.57 Å. In the eleventh 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 2.34–2.94 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 2.39–3.12 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 2.35–2.54 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 2.35–3.02 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 2.32–3.07 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 2.35–3.02 Å. In the seventeenth 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 2.37–3.00 Å. In the eighteenth 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 2.35–2.92 Å. In the nineteenth 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 2.36–3.00 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 2.35–2.54 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 2.35–2.54 Å. In the twenty-second 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 2.34–2.93 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 2.34–2.90 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 2.38–2.99 Å. There are twelve 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 FeO6 octahedra, corners with three CrO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Cr–O bond distances ranging from 2.04–2.46 Å. In the second 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 19–27°. There are a spread of Cr–O bond distances ranging from 2.03–2.46 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra, corners with two FeO6 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 2.02–2.45 Å. In the fourth Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted 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 20–26°. There are a spread of Cr–O bond distances ranging from 2.02–2.49 Å. In the fifth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra, corners with two FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Cr–O bond distances ranging from 2.01–2.44 Å. In the sixth Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted 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 21–25°. There are a spread of Cr–O bond distances ranging from 2.03–2.48 Å. In the seventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra, corners with two FeO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Cr–O bond distances ranging from 2.02–2.47 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 22–26°. There are a spread of Cr–O bond distances ranging from 2.03–2.44 Å. In the ninth 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 22–23°. There are a spread of Cr–O bond distances ranging from 2.02–2.44 Å. In the tenth 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 20–24°. There are a spread of Cr–O bond distances ranging from 2.04–2.41 Å. In the eleventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Cr–O bond distances ranging from 2.04–2.48 Å. In the twelfth 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 19–24°. There are a spread of Cr–O bond distances ranging from 2.03–2.44 Å. There are twenty inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two CrO6 octahedra, corners with two 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 2.05–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four CrO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Fe–O bond distances ranging from 2.08–2.29 Å. In the third 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 19–22°. There are a spread of Fe–O bond distances ranging from 2.05–2.27 Å. In the fourth 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 17–23°. There are a spread of Fe–O bond distances ranging from 2.05–2.27 Å. In the fifth 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 38–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the sixth 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 39–43°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the seventh 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 46–52°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the eighth 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 47–49°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the ninth 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 40–52°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the tenth Fe2+ site, Fe2+ is bonded to fou

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1475817
• Report Number(s): mp-1099892
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Fe-La-O-Sm
La6Sm2Cr3(FeO4)5
crystal structure