Materials Data on Zr4CuS8 by Materials Project

doi:10.17188/1687919

Title: Materials Data on Zr4CuS8 by Materials Project

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Abstract

Zr4CuS8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr+3.75+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent ZrS6 octahedra. There are three shorter (2.56 Å) and three longer (2.62 Å) Zr–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr+3.75+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.75+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215370

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; Zr4CuS8; Cu-S-Zr

OSTI Identifier:: 1687919

DOI:: https://doi.org/10.17188/1687919

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                    The Materials Project. Materials Data on Zr4CuS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687919.

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                    The Materials Project. Materials Data on Zr4CuS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687919

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                    The Materials Project. 2020.  
"Materials Data on Zr4CuS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687919.  https://www.osti.gov/servlets/purl/1687919. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1687919,

  title        = {Materials Data on Zr4CuS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr4CuS8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr+3.75+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent ZrS6 octahedra. There are three shorter (2.56 Å) and three longer (2.62 Å) Zr–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Zr+3.75+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.75+ atoms.},

  doi          = {10.17188/1687919},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1687919

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