Materials Data on Fe4Sb3 by Materials Project

doi:10.17188/1652568

Title: Materials Data on Fe4Sb3 by Materials Project

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Abstract

Fe4Sb3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 5-coordinate geometry to two Fe+2.25+ and three equivalent Sb3- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Fe–Fe bond lengths. All Fe–Sb bond lengths are 2.61 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded in a 8-coordinate geometry to two Fe+2.25+ and six Sb3- atoms. The Fe–Fe bond length is 2.48 Å. There are three shorter (2.66 Å) and three longer (2.68 Å) Fe–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Fe+2.25+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Fe+2.25+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1225139

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; Fe4Sb3; Fe-Sb

OSTI Identifier:: 1652568

DOI:: https://doi.org/10.17188/1652568

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                    The Materials Project. Materials Data on Fe4Sb3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652568.

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                    The Materials Project. Materials Data on Fe4Sb3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652568

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                    The Materials Project. 2020.  
"Materials Data on Fe4Sb3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652568.  https://www.osti.gov/servlets/purl/1652568. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1652568,

  title        = {Materials Data on Fe4Sb3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe4Sb3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 5-coordinate geometry to two Fe+2.25+ and three equivalent Sb3- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Fe–Fe bond lengths. All Fe–Sb bond lengths are 2.61 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded in a 8-coordinate geometry to two Fe+2.25+ and six Sb3- atoms. The Fe–Fe bond length is 2.48 Å. There are three shorter (2.66 Å) and three longer (2.68 Å) Fe–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Fe+2.25+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Fe+2.25+ atoms.},

  doi          = {10.17188/1652568},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652568

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