Materials Data on Fe2S3(NO6)2 by Materials Project

doi:10.17188/1744798

Title: Materials Data on Fe2S3(NO6)2 by Materials Project

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Abstract

Fe2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Fe2(SO4)3 framework. In the Fe2(SO4)3 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry tomore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1213033

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; Fe-N-O-S; Fe2S3(NO6)2; crystal structure

OSTI Identifier:: 1744798

DOI:: https://doi.org/10.17188/1744798

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                    Materials Data on Fe2S3(NO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744798.

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                    Materials Data on Fe2S3(NO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744798

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                    2020.  
"Materials Data on Fe2S3(NO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744798.  https://www.osti.gov/servlets/purl/1744798. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1744798,

  title        = {Materials Data on Fe2S3(NO6)2 by Materials Project},

  
  abstractNote = {Fe2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Fe2(SO4)3 framework. In the Fe2(SO4)3 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S+3.33+ atom.},

  doi          = {10.17188/1744798},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744798

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