Materials Data on Nb4GaS8 by Materials Project

doi:10.17188/1207885

Title: Materials Data on Nb4GaS8 by Materials Project

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Abstract

Nb4GaS8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb+3.25+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.67 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Ga–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SNb3Ga tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-4139

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; Nb4GaS8; Ga-Nb-S

OSTI Identifier:: 1207885

DOI:: https://doi.org/10.17188/1207885

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                    The Materials Project. Materials Data on Nb4GaS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207885.

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                    The Materials Project. Materials Data on Nb4GaS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207885

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                    The Materials Project. 2020.  
"Materials Data on Nb4GaS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207885.  https://www.osti.gov/servlets/purl/1207885. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1207885,

  title        = {Materials Data on Nb4GaS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb4GaS8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb+3.25+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.67 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. All Ga–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SNb3Ga tetrahedra.},

  doi          = {10.17188/1207885},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1207885

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