Materials Data on U(Zn10Ru)2 by Materials Project

doi:10.17188/1662406

Title: Materials Data on U(Zn10Ru)2 by Materials Project

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Abstract

U(RuZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.08 Å) and twelve longer (3.13 Å) U–Zn bond lengths. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with six equivalent RuZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ru cuboctahedra, and faces with six equivalent ZnUZn10Ru cuboctahedra. There are six shorter (2.52 Å) and six longer (2.77 Å) Ru–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.03 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.81 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ru, and ten Zn atoms to form distorted ZnUZn10Ru cuboctahedra that share corners with fifteen equivalent ZnUZn10Ru cuboctahedra, edges with two equivalent ZnUZn10Ru cuboctahedra, edges with three equivalent RuZn12 cuboctahedra, a faceface with one RuZn12more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1199869

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; U(Zn10Ru)2; Ru-U-Zn

OSTI Identifier:: 1662406

DOI:: https://doi.org/10.17188/1662406

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                    The Materials Project. Materials Data on U(Zn10Ru)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662406.

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                    The Materials Project. Materials Data on U(Zn10Ru)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662406

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                    The Materials Project. 2020.  
"Materials Data on U(Zn10Ru)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662406.  https://www.osti.gov/servlets/purl/1662406. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1662406,

  title        = {Materials Data on U(Zn10Ru)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U(RuZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.08 Å) and twelve longer (3.13 Å) U–Zn bond lengths. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with six equivalent RuZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ru cuboctahedra, and faces with six equivalent ZnUZn10Ru cuboctahedra. There are six shorter (2.52 Å) and six longer (2.77 Å) Ru–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.03 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.81 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ru, and ten Zn atoms to form distorted ZnUZn10Ru cuboctahedra that share corners with fifteen equivalent ZnUZn10Ru cuboctahedra, edges with two equivalent ZnUZn10Ru cuboctahedra, edges with three equivalent RuZn12 cuboctahedra, a faceface with one RuZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ru cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.89 Å.},

  doi          = {10.17188/1662406},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1662406

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