Materials Data on U2(Fe7B2)3 by Materials Project

doi:10.17188/1750939

Title: Materials Data on U2(Fe7B2)3 by Materials Project

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Abstract

U2Fe21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All U–Fe bond lengths are 2.44 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. The Fe–Fe bond length is 2.55 Å. Both Fe–B bond lengths are 2.12 Å. In the second Fe site, Fe is bonded to one U and three equivalent B atoms to form a mixture of edge and corner-sharing FeUB3 tetrahedra. All Fe–B bond lengths are 2.14 Å. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. B is bonded in a 8-coordinate geometry to eight Fe atoms.

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1208129

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; U2(Fe7B2)3; B-Fe-U

OSTI Identifier:: 1750939

DOI:: https://doi.org/10.17188/1750939

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                    The Materials Project. Materials Data on U2(Fe7B2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1750939.

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                    The Materials Project. Materials Data on U2(Fe7B2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1750939

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                    The Materials Project. 2020.  
"Materials Data on U2(Fe7B2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1750939.  https://www.osti.gov/servlets/purl/1750939. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1750939,

  title        = {Materials Data on U2(Fe7B2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U2Fe21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All U–Fe bond lengths are 2.44 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. The Fe–Fe bond length is 2.55 Å. Both Fe–B bond lengths are 2.12 Å. In the second Fe site, Fe is bonded to one U and three equivalent B atoms to form a mixture of edge and corner-sharing FeUB3 tetrahedra. All Fe–B bond lengths are 2.14 Å. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. B is bonded in a 8-coordinate geometry to eight Fe atoms.},

  doi          = {10.17188/1750939},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1750939

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