Materials Data on UGa5Fe by Materials Project

doi:10.17188/1738485

Title: Materials Data on UGa5Fe by Materials Project

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Abstract

UFeGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.97 Å) and four longer (3.03 Å) U–Ga bond lengths. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.50 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. There are one shorter (2.57 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. All Ga–Ga bond lengths are 3.03 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1078098

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; UGa5Fe; Fe-Ga-U

OSTI Identifier:: 1738485

DOI:: https://doi.org/10.17188/1738485

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                    The Materials Project. Materials Data on UGa5Fe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738485.

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                    The Materials Project. Materials Data on UGa5Fe by Materials Project.  United States.  doi:https://doi.org/10.17188/1738485

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                    The Materials Project. 2020.  
"Materials Data on UGa5Fe by Materials Project".  United States.  doi:https://doi.org/10.17188/1738485.  https://www.osti.gov/servlets/purl/1738485. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1738485,

  title        = {Materials Data on UGa5Fe by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UFeGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.97 Å) and four longer (3.03 Å) U–Ga bond lengths. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.50 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. There are one shorter (2.57 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. All Ga–Ga bond lengths are 3.03 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å.},

  doi          = {10.17188/1738485},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1738485

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