Materials Data on Th(AlAu)2 by Materials Project

doi:10.17188/1690912

Title: Materials Data on Th(AlAu)2 by Materials Project

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Abstract

ThAu2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.37 Å) and four longer (3.41 Å) Th–Au bond lengths. There are four shorter (3.36 Å) and four longer (3.44 Å) Th–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Th and four equivalent Al atoms to form distorted AuTh4Al4 tetrahedra that share corners with twelve equivalent AlTh4Au4 tetrahedra, edges with two equivalent AlTh4Au4 tetrahedra, edges with four equivalent AuTh4Al4 tetrahedra, and faces with four equivalent AuTh4Al4 tetrahedra. All Au–Al bond lengths are 2.60 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent Th and five Al atoms. There are one shorter (2.51 Å) and four longer (2.59 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Th and four equivalent Au atoms to form AlTh4Au4 tetrahedra that share corners with twelve equivalent AuTh4Al4 tetrahedra, edges with two equivalent AuTh4Al4 tetrahedra, edges with four equivalent AlTh4Au4 tetrahedra, and faces withmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1078533

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; Th(AlAu)2; Al-Au-Th

OSTI Identifier:: 1690912

DOI:: https://doi.org/10.17188/1690912

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                    The Materials Project. Materials Data on Th(AlAu)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1690912.

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                    The Materials Project. Materials Data on Th(AlAu)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1690912

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                    The Materials Project. 2020.  
"Materials Data on Th(AlAu)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1690912.  https://www.osti.gov/servlets/purl/1690912. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1690912,

  title        = {Materials Data on Th(AlAu)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThAu2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.37 Å) and four longer (3.41 Å) Th–Au bond lengths. There are four shorter (3.36 Å) and four longer (3.44 Å) Th–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Th and four equivalent Al atoms to form distorted AuTh4Al4 tetrahedra that share corners with twelve equivalent AlTh4Au4 tetrahedra, edges with two equivalent AlTh4Au4 tetrahedra, edges with four equivalent AuTh4Al4 tetrahedra, and faces with four equivalent AuTh4Al4 tetrahedra. All Au–Al bond lengths are 2.60 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent Th and five Al atoms. There are one shorter (2.51 Å) and four longer (2.59 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Th and four equivalent Au atoms to form AlTh4Au4 tetrahedra that share corners with twelve equivalent AuTh4Al4 tetrahedra, edges with two equivalent AuTh4Al4 tetrahedra, edges with four equivalent AlTh4Au4 tetrahedra, and faces with four equivalent AlTh4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Th and five Au atoms.},

  doi          = {10.17188/1690912},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1690912

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