Materials Data on NaFeS2 by Materials Project

doi:10.17188/1202218

Title: Materials Data on NaFeS2 by Materials Project

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Abstract

NaFeS2 is beta beryllia-derived structured and crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- atoms to form distorted NaS4 trigonal pyramids that share corners with six FeS4 tetrahedra, corners with four equivalent NaS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.86 Å) Na–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and edges with two equivalent NaS4 trigonal pyramids. All Fe–S bond lengths are 2.20 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with eight equivalent NaS4 trigonal pyramids and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. S2- is bonded to two equivalent Na1+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SNa2Fe2 tetrahedra.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-28100

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; NaFeS2; Fe-Na-S

OSTI Identifier:: 1202218

DOI:: https://doi.org/10.17188/1202218

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                    The Materials Project. Materials Data on NaFeS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202218.

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                    The Materials Project. Materials Data on NaFeS2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202218

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                    The Materials Project. 2020.  
"Materials Data on NaFeS2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202218.  https://www.osti.gov/servlets/purl/1202218. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1202218,

  title        = {Materials Data on NaFeS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaFeS2 is beta beryllia-derived structured and crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- atoms to form distorted NaS4 trigonal pyramids that share corners with six FeS4 tetrahedra, corners with four equivalent NaS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.86 Å) Na–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and edges with two equivalent NaS4 trigonal pyramids. All Fe–S bond lengths are 2.20 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with eight equivalent NaS4 trigonal pyramids and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. S2- is bonded to two equivalent Na1+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing SNa2Fe2 tetrahedra.},

  doi          = {10.17188/1202218},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202218

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