Materials Data on BaGaCu3Se4 by Materials Project

doi:10.17188/1684362

Title: Materials Data on BaGaCu3Se4 by Materials Project

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Abstract

BaCu3GaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.02 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.61 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.37 Å. Se2- is bonded to one Ba2+, three equivalent Cu1+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeBaGaCu3 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1182227

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; BaGaCu3Se4; Ba-Cu-Ga-Se

OSTI Identifier:: 1684362

DOI:: https://doi.org/10.17188/1684362

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                    The Materials Project. Materials Data on BaGaCu3Se4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684362.

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                    The Materials Project. Materials Data on BaGaCu3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684362

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                    The Materials Project. 2019.  
"Materials Data on BaGaCu3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684362.  https://www.osti.gov/servlets/purl/1684362. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1684362,

  title        = {Materials Data on BaGaCu3Se4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCu3GaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.02 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.61 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.37 Å. Se2- is bonded to one Ba2+, three equivalent Cu1+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeBaGaCu3 trigonal bipyramids.},

  doi          = {10.17188/1684362},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1684362

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