Materials Data on FeC4S2N3O5 by Materials Project

doi:10.17188/1707561

Title: Materials Data on FeC4S2N3O5 by Materials Project

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Abstract

FeS(NO)2C4NSO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two akos015967516 molecules, two sulfur trioxide molecules, and one FeS(NO)2 cluster. In the FeS(NO)2 cluster, Fe3+ is bonded to two N+1.67- and two equivalent S2- atoms to form edge-sharing FeS2N2 tetrahedra. There is one shorter (1.84 Å) and one longer (1.85 Å) Fe–N bond length. There are one shorter (2.30 Å) and one longer (2.31 Å) Fe–S bond lengths. There are two inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.67- site, N+1.67- is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.17 Å. S2- is bonded in a distorted L-shaped geometry to two equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1181651

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; FeC4S2N3O5; C-Fe-N-O-S

OSTI Identifier:: 1707561

DOI:: https://doi.org/10.17188/1707561

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                    The Materials Project. Materials Data on FeC4S2N3O5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707561.

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                    The Materials Project. Materials Data on FeC4S2N3O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707561

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                    The Materials Project. 2019.  
"Materials Data on FeC4S2N3O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707561.  https://www.osti.gov/servlets/purl/1707561. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1707561,

  title        = {Materials Data on FeC4S2N3O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeS(NO)2C4NSO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two akos015967516 molecules, two sulfur trioxide molecules, and one FeS(NO)2 cluster. In the FeS(NO)2 cluster, Fe3+ is bonded to two N+1.67- and two equivalent S2- atoms to form edge-sharing FeS2N2 tetrahedra. There is one shorter (1.84 Å) and one longer (1.85 Å) Fe–N bond length. There are one shorter (2.30 Å) and one longer (2.31 Å) Fe–S bond lengths. There are two inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.67- site, N+1.67- is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.17 Å. S2- is bonded in a distorted L-shaped geometry to two equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.},

  doi          = {10.17188/1707561},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707561

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