Materials Data on U2FeSi3 by Materials Project

doi:10.17188/1738151

Title: Materials Data on U2FeSi3 by Materials Project

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Abstract

U2FeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a distorted q4 geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.96–3.04 Å. In the second U+4.50+ site, U+4.50+ is bonded to eight Si4- atoms to form a mixture of distorted corner, edge, and face-sharing USi8 hexagonal bipyramids. There are a spread of U–Si bond distances ranging from 2.90–3.00 Å. Fe3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+ and three Si4- atoms. There are one shorter (2.34 Å) and two longer (2.35 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+, two equivalent Fe3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+, one Fe3+, and two equivalent Si4- atoms.

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1216846

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; U2FeSi3; Fe-Si-U

OSTI Identifier:: 1738151

DOI:: https://doi.org/10.17188/1738151

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                    The Materials Project. Materials Data on U2FeSi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738151.

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                    The Materials Project. Materials Data on U2FeSi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738151

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                    The Materials Project. 2020.  
"Materials Data on U2FeSi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738151.  https://www.osti.gov/servlets/purl/1738151. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1738151,

  title        = {Materials Data on U2FeSi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U2FeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a distorted q4 geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.96–3.04 Å. In the second U+4.50+ site, U+4.50+ is bonded to eight Si4- atoms to form a mixture of distorted corner, edge, and face-sharing USi8 hexagonal bipyramids. There are a spread of U–Si bond distances ranging from 2.90–3.00 Å. Fe3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+ and three Si4- atoms. There are one shorter (2.34 Å) and two longer (2.35 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+, two equivalent Fe3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+, one Fe3+, and two equivalent Si4- atoms.},

  doi          = {10.17188/1738151},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1738151

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