Materials Data on La5Sm3Cr7FeO20 by Materials Project

Dataset · Sun Jun 03 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1475663· OSTI ID:1475663

Sm3La5Cr7FeO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.23–2.50 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 2.22–2.49 Å. In the third 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 2.25–2.50 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 2.22–2.48 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 2.25–2.92 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.23–3.00 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 2.23–2.47 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 2.22–2.50 Å. In the ninth 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 2.23–2.48 Å. In the tenth 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 2.24–2.86 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.89 Å. In the twelfth 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 2.25–2.50 Å. There are twenty inequivalent La3+ sites. In the first 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 2.32–2.97 Å. In the second 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 2.31–2.90 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 2.30–3.01 Å. In the fourth 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 2.36–2.98 Å. In the fifth 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 2.27–3.01 Å. In the sixth 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 2.31–2.62 Å. In the seventh 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 2.29–2.97 Å. In the eighth 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 2.30–3.01 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.62 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 2.27–2.58 Å. In the eleventh 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 2.35–2.99 Å. In the twelfth 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 2.34–2.66 Å. In the thirteenth 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 2.31–2.95 Å. In the fourteenth 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 2.30–3.03 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 2.31–3.00 Å. In the sixteenth 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 2.29–3.03 Å. In the seventeenth 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 2.30–2.97 Å. In the eighteenth 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 2.33–3.00 Å. In the nineteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.93 Å. In the twentieth 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 2.29–2.99 Å. There are twenty-eight 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 23–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the second 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 19–21°. There are a spread of Cr–O bond distances ranging from 2.02–2.21 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 CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the fourth 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 16–21°. There are a spread of Cr–O bond distances ranging from 1.99–2.10 Å. In the fifth 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 23–25°. There are a spread of Cr–O bond distances ranging from 2.03–2.18 Å. In the sixth 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 18–23°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the seventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one CrO4 trigonal pyramid, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Cr–O bond distances ranging from 2.04–2.16 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 CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 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 CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 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 CrO4 trigonal pyramid, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cr–O bond distances ranging from 2.02–2.17 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 19–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 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 16–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.10 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 CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Cr–O bond distances ranging from 1.98–2.08 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 CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifteenth 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 24–26°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the sixteenth 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 19–23°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 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 28–36°. There are a spread of Cr–O bond distances ranging from 2.06–2.35 Å. In the eighteenth Cr2+ site, Cr2+ is bonded to four O2- atoms to form 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 26–32°. There are a spread of Cr–O bond distances ranging from 2.02–2.41 Å. In the nineteenth Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.30 Å. In the twentieth Cr2+ site, Cr2+ is bonded to four O2- atoms to form 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 29–34°. There are a spread of Cr–O bond distances ranging from 2.05–2.33 Å. In the twenty-first Cr2+ site, Cr2+ is bonded to four O2- atoms to form 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 30–32°. There are a spread of Cr–O bond distances ranging from 2.07–2.30 Å. In the twenty-second Cr2+ site, Cr2+ is bonded to f

• 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: 1475663
• Report Number(s): mp-1100047
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Fe-La-O-Sm
La5Sm3Cr7FeO20
crystal structure