Materials Data on Tl2Co3NiSe4 by Materials Project

doi:10.17188/1711000

Title: Materials Data on Tl2Co3NiSe4 by Materials Project

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Abstract

Co3NiTl2Se4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and edges with four equivalent NiSe4 tetrahedra. All Co–Se bond lengths are 2.38 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Ni–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.46 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Co+1.33+, two equivalent Ni2+, and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.33+ andmore » four equivalent Tl1+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1216669

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; Tl2Co3NiSe4; Co-Ni-Se-Tl

OSTI Identifier:: 1711000

DOI:: https://doi.org/10.17188/1711000

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                    The Materials Project. Materials Data on Tl2Co3NiSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711000.

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                    The Materials Project. Materials Data on Tl2Co3NiSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711000

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                    The Materials Project. 2020.  
"Materials Data on Tl2Co3NiSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711000.  https://www.osti.gov/servlets/purl/1711000. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1711000,

  title        = {Materials Data on Tl2Co3NiSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Co3NiTl2Se4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and edges with four equivalent NiSe4 tetrahedra. All Co–Se bond lengths are 2.38 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Ni–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.46 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Co+1.33+, two equivalent Ni2+, and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.33+ and four equivalent Tl1+ atoms.},

  doi          = {10.17188/1711000},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711000

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