Materials Data on ZnCd(GaS2)4 by Materials Project

doi:10.17188/1685293

Title: Materials Data on ZnCd(GaS2)4 by Materials Project

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Abstract

CdZn(GaS2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.53 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Zn–S bond lengths are 2.39 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Ga–S bond lengths. There aremore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1215615

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; Cd-Ga-S-Zn; ZnCd(GaS2)4; crystal structure

OSTI Identifier:: 1685293

DOI:: https://doi.org/10.17188/1685293

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                    Materials Data on ZnCd(GaS2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685293.

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                    Materials Data on ZnCd(GaS2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685293

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                    2020.  
"Materials Data on ZnCd(GaS2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685293.  https://www.osti.gov/servlets/purl/1685293. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1685293,

  title        = {Materials Data on ZnCd(GaS2)4 by Materials Project},

  
  abstractNote = {CdZn(GaS2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.53 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Zn–S bond lengths are 2.39 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.},

  doi          = {10.17188/1685293},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685293

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