Materials Data on NaVCu3Se4 by Materials Project

doi:10.17188/1708592

Title: Materials Data on NaVCu3Se4 by Materials Project

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Abstract

NaVCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.74 Å. V4+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.35 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Se2- is bonded to one Na1+, one V4+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNaVCu3 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1180113

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; NaVCu3Se4; Cu-Na-Se-V

OSTI Identifier:: 1708592

DOI:: https://doi.org/10.17188/1708592

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                    The Materials Project. Materials Data on NaVCu3Se4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1708592.

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                    The Materials Project. Materials Data on NaVCu3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708592

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                    The Materials Project. 2019.  
"Materials Data on NaVCu3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708592.  https://www.osti.gov/servlets/purl/1708592. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1708592,

  title        = {Materials Data on NaVCu3Se4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaVCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.74 Å. V4+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.35 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Se2- is bonded to one Na1+, one V4+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNaVCu3 trigonal bipyramids.},

  doi          = {10.17188/1708592},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1708592

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