Materials Data on La3SmV3CrO10 by Materials Project

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

DOI:https://doi.org/10.17188/1475967· OSTI ID:1475967

SmLa3V3CrO10 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 2.30–2.79 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.87 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.75 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 2.30–2.53 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 2.31–2.92 Å. In the sixth 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 2.31–3.01 Å. In the seventh 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 2.29–2.93 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 2.29–2.49 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 2.35–2.86 Å. In the 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 2.36–2.98 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 2.36–3.05 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 2.35–2.80 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 2.40–2.88 Å. In the sixth 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 2.32–2.98 Å. In the seventh 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 2.40–2.86 Å. In the eighth 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 2.38–3.05 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 2.38–3.03 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 2.36–2.67 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 2.37–2.97 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 2.35–2.82 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 2.37–2.79 Å. In the fourteenth 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 2.39–3.09 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 2.38–2.92 Å. In the sixteenth 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 2.37–3.00 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 2.37–2.88 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 2.37–3.06 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 2.39–2.60 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 2.38–3.02 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 2.37–2.56 Å. In the twenty-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 2.38–2.99 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 2.36–2.97 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 2.38–2.97 Å. There are twenty-four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of V–O bond distances ranging from 1.97–2.19 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 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 1.97–2.19 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 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 1.98–2.15 Å. In the fourth 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 23–29°. There are a spread of V–O bond distances ranging from 2.09–2.14 Å. In the fifth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three VO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of V–O bond distances ranging from 2.07–2.21 Å. In the sixth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three VO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of V–O bond distances ranging from 2.07–2.19 Å. In the seventh V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of V–O bond distances ranging from 2.07–2.17 Å. In the eighth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of V–O bond distances ranging from 2.07–2.18 Å. In the ninth V2+ site, V2+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. In the tenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two VO6 octahedra and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of V–O bond distances ranging from 2.07–2.18 Å. In the eleventh V2+ site, V2+ is bonded to four O2- atoms to form VO4 tetrahedra 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 34–38°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the twelfth 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of V–O bond distances ranging from 2.10–2.18 Å. In the thirteenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of V–O bond distances ranging from 2.04–2.16 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of V–O bond distances ranging from 2.11–2.19 Å. In the fifteenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 tetrahedra 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 29–40°. There are a spread of V–O bond distances ranging from 2.06–2.17 Å. In the sixteenth 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. In the seventeenth 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 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of V–O bond distances ranging from 2.06–2.24 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 25–28°. There are a spread of V–O bond distances ranging from 2.08–2.17 Å. In the nineteenth 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 tetrahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of V–O bond distances ranging from 2.08–2.21 Å. In the twentieth 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 24–30°. There are a spread of V–O bond distances ranging from 2.08–2.18 Å. In the twenty-first V2+ site, V2+ is bo

• 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: 1475967
• Report Number(s): mp-1076191
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-La-O-Sm-V
La3SmV3CrO10
crystal structure