Materials Data on CuS2 by Materials Project

doi:10.17188/1308143

Title: Materials Data on CuS2 by Materials Project

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Abstract

CuS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with eight equivalent CuS6 octahedra, corners with six equivalent SCu3S tetrahedra, and edges with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.45 Å) and four longer (2.47 Å) Cu–S bond lengths. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra, corners with thirteen equivalent SCu3S tetrahedra, and an edgeedge with one SCu3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. The S–S bond length is 2.04 Å.

Publication Date:: Thu Jul 16 04:00:00 UTC 2020

Other Number(s):: mp-849086

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cu-S; CuS2; crystal structure

OSTI Identifier:: 1308143

DOI:: https://doi.org/10.17188/1308143

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                    Materials Data on CuS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308143.

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                    Materials Data on CuS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308143

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                    2020.  
"Materials Data on CuS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308143.  https://www.osti.gov/servlets/purl/1308143. Pub date:Thu Jul 16 04:00:00 UTC 2020

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@article{osti_1308143,

  title        = {Materials Data on CuS2 by Materials Project},

  
  abstractNote = {CuS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with eight equivalent CuS6 octahedra, corners with six equivalent SCu3S tetrahedra, and edges with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.45 Å) and four longer (2.47 Å) Cu–S bond lengths. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra, corners with thirteen equivalent SCu3S tetrahedra, and an edgeedge with one SCu3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–73°. The S–S bond length is 2.04 Å.},

  doi          = {10.17188/1308143},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 04:00:00 UTC 2020},

  month        = {Thu Jul 16 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1308143

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