Materials Data on CaTlCu3Se4 by Materials Project

doi:10.17188/1677009

Title: Materials Data on CaTlCu3Se4 by Materials Project

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Abstract

CaCu3TlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with four equivalent TlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ca–Se bond lengths are 2.75 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TlSe4 tetrahedra. All Cu–Se bond lengths are 2.65 Å. Tl1+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Tl–Se bond lengths are 2.60 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Ca2+, three equivalent Cu+1.67+, and one Tl1+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1181852

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; CaTlCu3Se4; Ca-Cu-Se-Tl

OSTI Identifier:: 1677009

DOI:: https://doi.org/10.17188/1677009

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                    The Materials Project. Materials Data on CaTlCu3Se4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1677009.

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                    The Materials Project. Materials Data on CaTlCu3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677009

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                    The Materials Project. 2019.  
"Materials Data on CaTlCu3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677009.  https://www.osti.gov/servlets/purl/1677009. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1677009,

  title        = {Materials Data on CaTlCu3Se4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCu3TlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with four equivalent TlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ca–Se bond lengths are 2.75 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TlSe4 tetrahedra. All Cu–Se bond lengths are 2.65 Å. Tl1+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Tl–Se bond lengths are 2.60 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Ca2+, three equivalent Cu+1.67+, and one Tl1+ atom.},

  doi          = {10.17188/1677009},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1677009

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