Materials Data on ZnFe2S5 by Materials Project

doi:10.17188/1318874

Title: Materials Data on ZnFe2S5 by Materials Project

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Abstract

Fe2ZnS5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.50 Å) and two longer (2.74 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.49 Å) and two longer (2.75 Å) Zn–S bond lengths. There are six inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the second S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atomsmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mvc-134

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; ZnFe2S5; Fe-S-Zn

OSTI Identifier:: 1318874

DOI:: https://doi.org/10.17188/1318874

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                    The Materials Project. Materials Data on ZnFe2S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1318874.

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                    The Materials Project. Materials Data on ZnFe2S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1318874

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                    The Materials Project. 2020.  
"Materials Data on ZnFe2S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1318874.  https://www.osti.gov/servlets/purl/1318874. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1318874,

  title        = {Materials Data on ZnFe2S5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe2ZnS5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.50 Å) and two longer (2.74 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.49 Å) and two longer (2.75 Å) Zn–S bond lengths. There are six inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the second S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the third S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fifth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms. In the sixth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms.},

  doi          = {10.17188/1318874},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1318874

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