Materials Data on Rb2TaCuSe4 by Materials Project

doi:10.17188/1188470

Title: Materials Data on Rb2TaCuSe4 by Materials Project

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Abstract

Rb2TaCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent RbSe8 hexagonal bipyramids, corners with two equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent RbSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent TaSe4 tetrahedra, and faces with two equivalent RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.62–3.85 Å. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share corners with four equivalent RbSe8 hexagonal bipyramids, edges with six equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Ta–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent RbSe8 hexagonal bipyramids, edges with four equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent TaSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-11924

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; Rb2TaCuSe4; Cu-Rb-Se-Ta

OSTI Identifier:: 1188470

DOI:: https://doi.org/10.17188/1188470

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                    The Materials Project. Materials Data on Rb2TaCuSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188470.

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                    The Materials Project. Materials Data on Rb2TaCuSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188470

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                    The Materials Project. 2020.  
"Materials Data on Rb2TaCuSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188470.  https://www.osti.gov/servlets/purl/1188470. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1188470,

  title        = {Materials Data on Rb2TaCuSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2TaCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent RbSe8 hexagonal bipyramids, corners with two equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent RbSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent TaSe4 tetrahedra, and faces with two equivalent RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.62–3.85 Å. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share corners with four equivalent RbSe8 hexagonal bipyramids, edges with six equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Ta–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent RbSe8 hexagonal bipyramids, edges with four equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent TaSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.},

  doi          = {10.17188/1188470},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188470

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