Materials Data on CuSeS by Materials Project

doi:10.17188/1654508

Title: Materials Data on CuSeS by Materials Project

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Abstract

CuSeS is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cu3+ is bonded to three equivalent Se1- and three equivalent S2- atoms to form CuSe3S3 octahedra that share corners with twelve equivalent CuSe3S3 octahedra, corners with three equivalent SeCu3S tetrahedra, and corners with three equivalent SCu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. All Cu–Se bond lengths are 2.56 Å. All Cu–S bond lengths are 2.49 Å. Se1- is bonded to three equivalent Cu3+ and one S2- atom to form SeCu3S tetrahedra that share corners with three equivalent CuSe3S3 octahedra, corners with six equivalent SeCu3S tetrahedra, and corners with nine equivalent SCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Se–S bond length is 2.22 Å. S2- is bonded to three equivalent Cu3+ and one Se1- atom to form distorted SCu3Se tetrahedra that share corners with three equivalent CuSe3S3 octahedra, corners with six equivalent SCu3Se tetrahedra, and corners with nine equivalent SeCu3S tetrahedra. The corner-sharing octahedral tilt angles are 75°.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-1225747

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; CuSeS; Cu-S-Se

OSTI Identifier:: 1654508

DOI:: https://doi.org/10.17188/1654508

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                    The Materials Project. Materials Data on CuSeS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654508.

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                    The Materials Project. Materials Data on CuSeS by Materials Project.  United States.  doi:https://doi.org/10.17188/1654508

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                    The Materials Project. 2020.  
"Materials Data on CuSeS by Materials Project".  United States.  doi:https://doi.org/10.17188/1654508.  https://www.osti.gov/servlets/purl/1654508. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1654508,

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

  author       = {The Materials Project},

  abstractNote = {CuSeS is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cu3+ is bonded to three equivalent Se1- and three equivalent S2- atoms to form CuSe3S3 octahedra that share corners with twelve equivalent CuSe3S3 octahedra, corners with three equivalent SeCu3S tetrahedra, and corners with three equivalent SCu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. All Cu–Se bond lengths are 2.56 Å. All Cu–S bond lengths are 2.49 Å. Se1- is bonded to three equivalent Cu3+ and one S2- atom to form SeCu3S tetrahedra that share corners with three equivalent CuSe3S3 octahedra, corners with six equivalent SeCu3S tetrahedra, and corners with nine equivalent SCu3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Se–S bond length is 2.22 Å. S2- is bonded to three equivalent Cu3+ and one Se1- atom to form distorted SCu3Se tetrahedra that share corners with three equivalent CuSe3S3 octahedra, corners with six equivalent SCu3Se tetrahedra, and corners with nine equivalent SeCu3S tetrahedra. The corner-sharing octahedral tilt angles are 75°.},

  doi          = {10.17188/1654508},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1654508

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