Materials Data on U2(SiGe)3 by Materials Project

doi:10.17188/1728268

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

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Abstract

U2(GeSi)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing USi6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. There are a spread of U–Si bond distances ranging from 2.88–2.93 Å. There are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.87–2.94 Å. In the second Ge2+ site, Ge2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ge–Si bond lengths are 2.92 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U3+ and four equivalent Ge2+ atoms. In the second Si4- site, Si4- is bonded to four equivalent U3+ and eight Ge2+ atoms to form a mixture of face and corner-sharing SiU4Ge8 cuboctahedra. In the third Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U3+ and four equivalent Ge2+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1216613

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(SiGe)3; Ge-Si-U

OSTI Identifier:: 1728268

DOI:: https://doi.org/10.17188/1728268

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                    The Materials Project. Materials Data on U2(SiGe)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728268.

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                    The Materials Project. Materials Data on U2(SiGe)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728268

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                    The Materials Project. 2020.  
"Materials Data on U2(SiGe)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728268.  https://www.osti.gov/servlets/purl/1728268. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1728268,

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

  author       = {The Materials Project},

  abstractNote = {U2(GeSi)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing USi6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. There are a spread of U–Si bond distances ranging from 2.88–2.93 Å. There are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.87–2.94 Å. In the second Ge2+ site, Ge2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ge–Si bond lengths are 2.92 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U3+ and four equivalent Ge2+ atoms. In the second Si4- site, Si4- is bonded to four equivalent U3+ and eight Ge2+ atoms to form a mixture of face and corner-sharing SiU4Ge8 cuboctahedra. In the third Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U3+ and four equivalent Ge2+ atoms.},

  doi          = {10.17188/1728268},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1728268

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