Materials Data on ThAu3 by Materials Project

doi:10.17188/1736416

Title: Materials Data on ThAu3 by Materials Project

Dataset

Abstract

ThAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.06 Å) and six longer (3.54 Å) Th–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Th and four equivalent Au atoms to form a mixture of distorted edge, corner, and face-sharing AuTh4Au4 tetrahedra. All Au–Au bond lengths are 3.06 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Au atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1187403

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; ThAu3; Au-Th

OSTI Identifier:: 1736416

DOI:: https://doi.org/10.17188/1736416

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                    The Materials Project. Materials Data on ThAu3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1736416.

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                    The Materials Project. Materials Data on ThAu3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1736416

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                    The Materials Project. 2020.  
"Materials Data on ThAu3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1736416.  https://www.osti.gov/servlets/purl/1736416. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1736416,

  title        = {Materials Data on ThAu3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.06 Å) and six longer (3.54 Å) Th–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Th and four equivalent Au atoms to form a mixture of distorted edge, corner, and face-sharing AuTh4Au4 tetrahedra. All Au–Au bond lengths are 3.06 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Au atoms.},

  doi          = {10.17188/1736416},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1736416

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