Materials Data on FeGe4H24C8(S5N)2 by Materials Project

doi:10.17188/1287858

Title: Materials Data on FeGe4H24C8(S5N)2 by Materials Project

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Abstract

Fe(Ge2S5)2(N(CH3)4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one Fe(Ge2S5)2 framework. In the Fe(Ge2S5)2 framework, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra and corners with three equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Ge4+ atom.

Publication Date:: 2020-04-30

Other Number(s):: mp-736330

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; C-Fe-Ge-H-N-S; FeGe4H24C8(S5N)2; crystal structure

OSTI Identifier:: 1287858

DOI:: https://doi.org/10.17188/1287858

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                    Materials Data on FeGe4H24C8(S5N)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287858.

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                    Materials Data on FeGe4H24C8(S5N)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287858

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                    2020.  
"Materials Data on FeGe4H24C8(S5N)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287858.  https://www.osti.gov/servlets/purl/1287858. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1287858,

  title        = {Materials Data on FeGe4H24C8(S5N)2 by Materials Project},

  
  abstractNote = {Fe(Ge2S5)2(N(CH3)4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one Fe(Ge2S5)2 framework. In the Fe(Ge2S5)2 framework, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra and corners with three equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Ge4+ atom.},

  doi          = {10.17188/1287858},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1287858

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