Materials Data on La6Sm2V3Cr5O20 by Materials Project

Dataset · Sun Mar 25 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1475979· OSTI ID:1475979

Sm2La6V3Cr5O20 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 2.28–2.43 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 2.30–2.48 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 2.29–2.53 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 2.27–2.58 Å. In the fifth 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 2.31–2.88 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.91 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 2.27–2.43 Å. In the eighth 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 2.32–2.87 Å. There are twenty-four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 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 2.35–2.75 Å. In the third 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 2.34–3.07 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.75 Å. In the fifth 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 2.34–2.98 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 2.35–2.67 Å. In the seventh 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 2.34–3.01 Å. In the eighth 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 2.36–3.01 Å. In the ninth 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 2.35–3.01 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 2.35–2.74 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 2.35–3.05 Å. In the twelfth 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 2.38–3.01 Å. In the thirteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. In the fourteenth 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 2.38–3.04 Å. In the fifteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 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 2.36–2.64 Å. In the seventeenth 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 2.39–3.11 Å. In the eighteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.08 Å. In the nineteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.87 Å. In the twentieth 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 2.39–3.03 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 2.38–2.65 Å. In the twenty-second 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 2.36–3.08 Å. In the twenty-third 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 2.36–2.71 Å. In the twenty-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 2.35–3.07 Å. There are twelve inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of V–O bond distances ranging from 2.10–2.18 Å. In the second V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of V–O bond distances ranging from 2.10–2.17 Å. In the third V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. In the fourth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of V–O bond distances ranging from 2.11–2.19 Å. In the fifth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of V–O bond distances ranging from 2.09–2.17 Å. In the sixth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. In the seventh V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra, a cornercorner with one VO4 trigonal pyramid, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. In the eighth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of V–O bond distances ranging from 2.10–2.17 Å. In the ninth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.10–2.16 Å. In the tenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra, a cornercorner with one VO4 trigonal pyramid, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of V–O bond distances ranging from 2.07–2.15 Å. In the eleventh V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of V–O bond distances ranging from 2.10–2.18 Å. In the twelfth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two CrO6 octahedra and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–44°. There are a spread of V–O bond distances ranging from 2.00–2.15 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 23–29°. There are a spread of Cr–O bond distances ranging from 2.01–2.14 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 VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one VO4 trigonal pyramid, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 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 VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the fifth Cr2+ site, Cr2+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 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 VO4 trigonal pyramid, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 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 VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 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 VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Cr–O bond distances ranging from 2.01–2.08 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 VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 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 VO4 trigonal pyramid, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 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 VO4 trigonal pyramid, and a cornercorner with one CrO4 trigonal pyramid. The corner

• 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: 1475979
• Report Number(s): mp-1076179
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-La-O-Sm-V
La6Sm2V3Cr5O20
crystal structure