Materials Data on Sm2VFeO6 by Materials Project

doi:10.17188/1733166

Title: Materials Data on Sm2VFeO6 by Materials Project

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Abstract

Sm2VFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.76 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Sm3+, one V3+, and one Fe3+ atom to form distorted corner-sharing OSm2VFe tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1219215

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Sm2VFeO6; Fe-O-Sm-V

OSTI Identifier:: 1733166

DOI:: https://doi.org/10.17188/1733166

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                    The Materials Project. Materials Data on Sm2VFeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733166.

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                    The Materials Project. Materials Data on Sm2VFeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733166

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                    The Materials Project. 2020.  
"Materials Data on Sm2VFeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733166.  https://www.osti.gov/servlets/purl/1733166. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1733166,

  title        = {Materials Data on Sm2VFeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm2VFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.76 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Sm3+, one V3+, and one Fe3+ atom to form distorted corner-sharing OSm2VFe tetrahedra.},

  doi          = {10.17188/1733166},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1733166

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