Materials Data on CuSe2 by Materials Project

doi:10.17188/1195176

Title: Materials Data on CuSe2 by Materials Project

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Abstract

CuSe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with eight equivalent CuSe6 octahedra, corners with six equivalent SeCu3Se tetrahedra, and edges with two equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.57 Å) and two longer (2.58 Å) Cu–Se bond lengths. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra, corners with thirteen equivalent SeCu3Se tetrahedra, and an edgeedge with one SeCu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 71–75°. The Se–Se bond length is 2.37 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-2000

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; CuSe2; Cu-Se

OSTI Identifier:: 1195176

DOI:: https://doi.org/10.17188/1195176

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                    The Materials Project. Materials Data on CuSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195176.

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                    The Materials Project. Materials Data on CuSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195176

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                    The Materials Project. 2020.  
"Materials Data on CuSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195176.  https://www.osti.gov/servlets/purl/1195176. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1195176,

  title        = {Materials Data on CuSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuSe2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent Se+1.50- atoms to form CuSe6 octahedra that share corners with eight equivalent CuSe6 octahedra, corners with six equivalent SeCu3Se tetrahedra, and edges with two equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.57 Å) and two longer (2.58 Å) Cu–Se bond lengths. Se+1.50- is bonded to three equivalent Cu3+ and one Se+1.50- atom to form distorted SeCu3Se tetrahedra that share corners with three equivalent CuSe6 octahedra, corners with thirteen equivalent SeCu3Se tetrahedra, and an edgeedge with one SeCu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 71–75°. The Se–Se bond length is 2.37 Å.},

  doi          = {10.17188/1195176},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195176

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