Materials Data on CsUTe3Au by Materials Project

doi:10.17188/1677908

Title: Materials Data on CsUTe3Au by Materials Project

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Abstract

CsAuUTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are six shorter (3.92 Å) and two longer (4.04 Å) Cs–Te bond lengths. U6+ is bonded to six Te2- atoms to form distorted UTe6 octahedra that share corners with two equivalent UTe6 octahedra, edges with two equivalent UTe6 octahedra, and edges with four equivalent AuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (3.06 Å) and four longer (3.10 Å) U–Te bond lengths. Au1- is bonded to four Te2- atoms to form distorted AuTe4 tetrahedra that share corners with two equivalent AuTe4 tetrahedra and edges with four equivalent UTe6 octahedra. There are two shorter (2.75 Å) and two longer (2.84 Å) Au–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U6+, and two equivalent Au1- atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent U6+, and one Au1- atom.

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1102029

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; CsUTe3Au; Au-Cs-Te-U

OSTI Identifier:: 1677908

DOI:: https://doi.org/10.17188/1677908

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                    The Materials Project. Materials Data on CsUTe3Au by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1677908.

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                    The Materials Project. Materials Data on CsUTe3Au by Materials Project.  United States.  doi:https://doi.org/10.17188/1677908

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                    The Materials Project. 2018.  
"Materials Data on CsUTe3Au by Materials Project".  United States.  doi:https://doi.org/10.17188/1677908.  https://www.osti.gov/servlets/purl/1677908. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1677908,

  title        = {Materials Data on CsUTe3Au by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsAuUTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are six shorter (3.92 Å) and two longer (4.04 Å) Cs–Te bond lengths. U6+ is bonded to six Te2- atoms to form distorted UTe6 octahedra that share corners with two equivalent UTe6 octahedra, edges with two equivalent UTe6 octahedra, and edges with four equivalent AuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (3.06 Å) and four longer (3.10 Å) U–Te bond lengths. Au1- is bonded to four Te2- atoms to form distorted AuTe4 tetrahedra that share corners with two equivalent AuTe4 tetrahedra and edges with four equivalent UTe6 octahedra. There are two shorter (2.75 Å) and two longer (2.84 Å) Au–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U6+, and two equivalent Au1- atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent U6+, and one Au1- atom.},

  doi          = {10.17188/1677908},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1677908

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