Materials Data on Cd2SeS by Materials Project

doi:10.17188/1663573

Title: Materials Data on Cd2SeS by Materials Project

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Abstract

Cd2SeS is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing CdSe3S tetrahedra. All Cd–Se bond lengths are 2.66 Å. The Cd–S bond length is 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing CdSeS3 tetrahedra. The Cd–Se bond length is 2.69 Å. All Cd–S bond lengths are 2.60 Å. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six equivalent SeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six equivalent SeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1226934

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; Cd2SeS; Cd-S-Se

OSTI Identifier:: 1663573

DOI:: https://doi.org/10.17188/1663573

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                    The Materials Project. Materials Data on Cd2SeS by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663573.

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                    The Materials Project. Materials Data on Cd2SeS by Materials Project.  United States.  doi:https://doi.org/10.17188/1663573

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                    The Materials Project. 2019.  
"Materials Data on Cd2SeS by Materials Project".  United States.  doi:https://doi.org/10.17188/1663573.  https://www.osti.gov/servlets/purl/1663573. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1663573,

  title        = {Materials Data on Cd2SeS by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd2SeS is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing CdSe3S tetrahedra. All Cd–Se bond lengths are 2.66 Å. The Cd–S bond length is 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing CdSeS3 tetrahedra. The Cd–Se bond length is 2.69 Å. All Cd–S bond lengths are 2.60 Å. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six equivalent SeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six equivalent SeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.},

  doi          = {10.17188/1663573},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1663573

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