Materials Data on FeSi(AgS2)2 by Materials Project

doi:10.17188/1732699

Title: Materials Data on FeSi(AgS2)2 by Materials Project

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Abstract

Ag2FeSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.62 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight AgS4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are four inequivalentmore »« less

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1189794

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; Ag-Fe-S-Si; FeSi(AgS2)2; crystal structure

OSTI Identifier:: 1732699

DOI:: https://doi.org/10.17188/1732699

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                    Materials Data on FeSi(AgS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732699.

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                    Materials Data on FeSi(AgS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732699

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                    2020.  
"Materials Data on FeSi(AgS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732699.  https://www.osti.gov/servlets/purl/1732699. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1732699,

  title        = {Materials Data on FeSi(AgS2)2 by Materials Project},

  
  abstractNote = {Ag2FeSiS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.62 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight AgS4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form corner-sharing SFeSiAg2 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form corner-sharing SFeSiAg2 tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form distorted corner-sharing SFeSiAg2 tetrahedra. In the fourth S2- site, S2- is bonded to one Fe2+, two Ag1+, and one Si4+ atom to form corner-sharing SFeSiAg2 tetrahedra.},

  doi          = {10.17188/1732699},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732699

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