Materials Data on NaCu3Te2 by Materials Project

doi:10.17188/1262134

Title: Materials Data on NaCu3Te2 by Materials Project

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Abstract

NaCu3Te2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with nine equivalent CuTe4 tetrahedra, edges with six equivalent NaTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are three shorter (3.14 Å) and three longer (3.27 Å) Na–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to three equivalent Cu1+ and four Te2- atoms. All Cu–Cu bond lengths are 2.51 Å. There are one shorter (2.52 Å) and three longer (2.84 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine equivalent NaTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and a faceface with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are three shorter (2.73 Å) and one longer (2.77 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to three equivalent Cu1+ and three equivalent Te2- atoms. All Cu–Te bond lengths are 2.69 Å. There are two inequivalent Te2- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-504928

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; NaCu3Te2; Cu-Na-Te

OSTI Identifier:: 1262134

DOI:: https://doi.org/10.17188/1262134

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                    The Materials Project. Materials Data on NaCu3Te2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1262134.

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                    The Materials Project. Materials Data on NaCu3Te2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262134

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                    The Materials Project. 2017.  
"Materials Data on NaCu3Te2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262134.  https://www.osti.gov/servlets/purl/1262134. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1262134,

  title        = {Materials Data on NaCu3Te2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCu3Te2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with nine equivalent CuTe4 tetrahedra, edges with six equivalent NaTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are three shorter (3.14 Å) and three longer (3.27 Å) Na–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to three equivalent Cu1+ and four Te2- atoms. All Cu–Cu bond lengths are 2.51 Å. There are one shorter (2.52 Å) and three longer (2.84 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine equivalent NaTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and a faceface with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are three shorter (2.73 Å) and one longer (2.77 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to three equivalent Cu1+ and three equivalent Te2- atoms. All Cu–Te bond lengths are 2.69 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Na1+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to three equivalent Na1+ and seven Cu1+ atoms.},

  doi          = {10.17188/1262134},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1262134

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