Materials Data on La6Sm2V5Cr3O20 by Materials Project

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

DOI:https://doi.org/10.17188/1475968· OSTI ID:1475968

Sm2La6V5Cr3O20 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 eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–3.00 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 2.30–2.61 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 2.29–2.51 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 2.29–2.48 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.90 Å. In the sixth 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 2.30–2.87 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.82 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 2.29–2.94 Å. There are twenty-four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.00 Å. In the second 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 2.38–2.86 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 2.39–2.96 Å. In the fourth 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 2.36–2.82 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 2.39–2.97 Å. In the sixth 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 2.34–2.98 Å. In the seventh La3+ site, La3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.87 Å. In the eighth 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 2.37–2.78 Å. In the ninth 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 2.37–2.86 Å. In the tenth 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 2.35–2.85 Å. In the eleventh 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 2.37–2.82 Å. In the twelfth 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 2.38–2.93 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 2.34–2.77 Å. In the fourteenth 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 2.38–2.82 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 2.41–2.79 Å. In the sixteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.96 Å. In the seventeenth 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 2.35–2.86 Å. In the eighteenth 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 2.39–2.76 Å. In the nineteenth 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 2.39–2.63 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 2.37–2.99 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 2.35–2.67 Å. In the twenty-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 2.38–2.62 Å. In the twenty-third 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 2.38–2.83 Å. In the twenty-fourth 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 2.35–3.02 Å. There are twenty inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two CrO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of V–O bond distances ranging from 1.96–2.08 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 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 V–O bond distances ranging from 2.09–2.14 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of V–O bond distances ranging from 2.07–2.16 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three CrO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of V–O bond distances ranging from 2.07–2.16 Å. In the fifth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of V–O bond distances ranging from 2.02–2.16 Å. In the sixth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two VO6 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 2.07–2.16 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 and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of V–O bond distances ranging from 2.06–2.15 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of V–O bond distances ranging from 2.10–2.15 Å. In the ninth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of V–O bond distances ranging from 2.09–2.18 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 and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of V–O bond distances ranging from 2.09–2.14 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 23–30°. There are a spread of V–O bond distances ranging from 2.09–2.18 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 VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. In the thirteenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the fourteenth 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 2.08–2.15 Å. In the fifteenth 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 28–33°. There are a spread of V–O bond distances ranging from 2.08–2.14 Å. In the sixteenth 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 2.09–2.15 Å. In the seventeenth 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 27–29°. There are a spread of V–O bond distances ranging from 2.10–2.17 Å. In the eighteenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one 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 1.95–2.09 Å. In the nineteenth V2+ site, V2+ is bonded to four O2- atoms to form distorted VO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of V–O bond distances ranging from 2.08–2.17 Å. In the twentieth 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 2.10–2.15 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 VO6 octahedra, corners with three CrO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three CrO6 octahedra, and corners with

• 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: 1475968
• Report Number(s): mp-1099931
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-La-O-Sm-V
La6Sm2V5Cr3O20
crystal structure