Materials Data on CuAs2 by Materials Project

doi:10.17188/1197203

Title: Materials Data on CuAs2 by Materials Project

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Abstract

CuAs2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent As+0.50- atoms to form CuAs6 octahedra that share corners with eight equivalent CuAs6 octahedra, corners with six equivalent AsCu3As tetrahedra, and edges with two equivalent CuAs6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.44 Å) and four longer (2.49 Å) Cu–As bond lengths. As+0.50- is bonded to three equivalent Cu1+ and one As+0.50- atom to form distorted AsCu3As tetrahedra that share corners with three equivalent CuAs6 octahedra, corners with thirteen equivalent AsCu3As tetrahedra, and an edgeedge with one AsCu3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The As–As bond length is 2.48 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-21859

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; CuAs2; As-Cu

OSTI Identifier:: 1197203

DOI:: https://doi.org/10.17188/1197203

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                    The Materials Project. Materials Data on CuAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197203.

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                    The Materials Project. Materials Data on CuAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197203

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                    The Materials Project. 2020.  
"Materials Data on CuAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197203.  https://www.osti.gov/servlets/purl/1197203. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1197203,

  title        = {Materials Data on CuAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuAs2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent As+0.50- atoms to form CuAs6 octahedra that share corners with eight equivalent CuAs6 octahedra, corners with six equivalent AsCu3As tetrahedra, and edges with two equivalent CuAs6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.44 Å) and four longer (2.49 Å) Cu–As bond lengths. As+0.50- is bonded to three equivalent Cu1+ and one As+0.50- atom to form distorted AsCu3As tetrahedra that share corners with three equivalent CuAs6 octahedra, corners with thirteen equivalent AsCu3As tetrahedra, and an edgeedge with one AsCu3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The As–As bond length is 2.48 Å.},

  doi          = {10.17188/1197203},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197203

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