Materials Data on Al2ZnS4 by Materials Project

doi:10.17188/1208437

Title: Materials Data on Al2ZnS4 by Materials Project

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Abstract

ZnAl2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.35 Å. Al3+ is bonded to six equivalent S2- atoms to form AlS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent AlS6 octahedra. All Al–S bond lengths are 2.43 Å. S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl3Zn trigonal pyramids.

Publication Date:: 2020-07-16

Other Number(s):: mp-4842

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; Al-S-Zn; Al2ZnS4; crystal structure

OSTI Identifier:: 1208437

DOI:: https://doi.org/10.17188/1208437

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                    Materials Data on Al2ZnS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208437.

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                    Materials Data on Al2ZnS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208437

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                    2020.  
"Materials Data on Al2ZnS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208437.  https://www.osti.gov/servlets/purl/1208437. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1208437,

  title        = {Materials Data on Al2ZnS4 by Materials Project},

  
  abstractNote = {ZnAl2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.35 Å. Al3+ is bonded to six equivalent S2- atoms to form AlS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent AlS6 octahedra. All Al–S bond lengths are 2.43 Å. S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl3Zn trigonal pyramids.},

  doi          = {10.17188/1208437},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1208437

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Materials Data on Al2ZnS4 by Materials Project

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ZnAl2S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.19–2.37 Å. In the secondmore »« less
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