Materials Data on Nb2CuTe4 by Materials Project

doi:10.17188/1753886

Title: Materials Data on Nb2CuTe4 by Materials Project

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Abstract

Nb2CuTe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with three equivalent CuTe4 tetrahedra, edges with six NbTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.78–3.00 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra and edges with six NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.75–2.96 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine NbTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, and a faceface with one NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Cu–Te bond distances ranging from 2.58–2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: Tue May 05 00:00:00 EDT 2020

Other Number(s):: mp-1220695

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; Nb2CuTe4; Cu-Nb-Te

OSTI Identifier:: 1753886

DOI:: https://doi.org/10.17188/1753886

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                    The Materials Project. Materials Data on Nb2CuTe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753886.

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                    The Materials Project. Materials Data on Nb2CuTe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753886

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                    The Materials Project. 2020.  
"Materials Data on Nb2CuTe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753886.  https://www.osti.gov/servlets/purl/1753886. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1753886,

  title        = {Materials Data on Nb2CuTe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb2CuTe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with three equivalent CuTe4 tetrahedra, edges with six NbTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.78–3.00 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra and edges with six NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.75–2.96 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine NbTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, and a faceface with one NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Cu–Te bond distances ranging from 2.58–2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the third Te2- site, Te2- is bonded to three Nb+3.50+ and one Cu1+ atom to form distorted corner-sharing TeNb3Cu tetrahedra. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1753886},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 00:00:00 EDT 2020},

  month        = {Tue May 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1753886

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