Materials Data on La3SmV2Cr2O10 by Materials Project

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

DOI:https://doi.org/10.17188/1475738· OSTI ID:1475738

SmLa3V2Cr2O10 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 2.30–2.50 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 2.29–2.52 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 2.29–2.50 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 2.29–2.85 Å. In the sixth 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 2.30–2.84 Å. In the seventh 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 2.31–2.93 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 2.31–2.56 Å. There are twenty-four inequivalent La3+ sites. In the first 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 2.37–2.80 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 2.37–2.84 Å. In the 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 2.38–2.85 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 2.37–2.81 Å. In the fifth 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 2.37–2.83 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 2.35–3.00 Å. In the seventh 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 2.36–2.83 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 2.37–2.82 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 2.36–2.82 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 2.35–2.96 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 2.36–2.93 Å. In the twelfth 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 2.37–2.83 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 2.37–2.86 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 2.38–2.91 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 2.37–2.87 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 2.37–2.67 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 2.37–2.84 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 2.37–2.82 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 2.37–2.91 Å. In the twentieth 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 2.38–2.84 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 2.36–2.68 Å. In the twenty-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 2.37–2.85 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 2.34–2.88 Å. In the twenty-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 2.38–2.83 Å. There are sixteen 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 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 2.09–2.15 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of V–O bond distances ranging from 2.10–2.14 Å. In the third 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 2.10–2.15 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 corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of V–O bond distances ranging from 2.11–2.15 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 23–28°. There are a spread of V–O bond distances ranging from 2.09–2.15 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of V–O bond distances ranging from 2.11–2.15 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 23–29°. There are a spread of V–O bond distances ranging from 2.09–2.14 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 23–29°. There are a spread of V–O bond distances ranging from 2.10–2.14 Å. In the ninth 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 23–29°. There are a spread of V–O bond distances ranging from 2.10–2.15 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 23–26°. There are a spread of V–O bond distances ranging from 2.10–2.14 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 24–30°. There are a spread of V–O bond distances ranging from 2.09–2.15 Å. In the twelfth 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 2.10–2.15 Å. In the thirteenth 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 2.10–2.15 Å. In the fourteenth 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 23–27°. There are a spread of V–O bond distances ranging from 2.10–2.15 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 23–31°. There are a spread of V–O bond distances ranging from 2.10–2.15 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 23–28°. There are a spread of V–O bond distances ranging from 2.11–2.14 Å. There are sixteen 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 VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 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 23–25°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 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 corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 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 24–25°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–29°. 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 and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 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 2.01–2.03 Å. In the eight

• 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: 1475738
• Report Number(s): mp-1099885
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-La-O-Sm-V
La3SmV2Cr2O10
crystal structure