Materials Data on NaCeCuTe4 by Materials Project

doi:10.17188/1654782

Title: Materials Data on NaCeCuTe4 by Materials Project

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Abstract

NaCeCuTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.31 Å) and four longer (3.60 Å) Na–Te bond lengths. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.75- atoms. There are a spread of Ce–Te bond distances ranging from 3.30–3.35 Å. Cu2+ is bonded to four equivalent Te+1.75- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.72 Å. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ce4+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.16 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Cu2+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1210305

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; NaCeCuTe4; Ce-Cu-Na-Te

OSTI Identifier:: 1654782

DOI:: https://doi.org/10.17188/1654782

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                    The Materials Project. Materials Data on NaCeCuTe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654782.

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                    The Materials Project. Materials Data on NaCeCuTe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654782

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                    The Materials Project. 2020.  
"Materials Data on NaCeCuTe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654782.  https://www.osti.gov/servlets/purl/1654782. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1654782,

  title        = {Materials Data on NaCeCuTe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCeCuTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.31 Å) and four longer (3.60 Å) Na–Te bond lengths. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.75- atoms. There are a spread of Ce–Te bond distances ranging from 3.30–3.35 Å. Cu2+ is bonded to four equivalent Te+1.75- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.72 Å. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ce4+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.16 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Cu2+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms.},

  doi          = {10.17188/1654782},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1654782

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