Materials Data on CeAl4Ge2Au by Materials Project

doi:10.17188/1188521

Title: Materials Data on CeAl4Ge2Au by Materials Project

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Abstract

CeAuAl4Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded to six equivalent Ge atoms to form CeGe6 octahedra that share corners with twelve AlGe3Au tetrahedra, edges with six equivalent CeGe6 octahedra, and edges with six equivalent AlGe3Au tetrahedra. All Ce–Ge bond lengths are 3.05 Å. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.59 Å) and two longer (2.63 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Au and three equivalent Ge atoms to form AlGe3Au tetrahedra that share corners with three equivalent CeGe6 octahedra, corners with ten AlGe3Au tetrahedra, edges with three equivalent CeGe6 octahedra, and edges with three equivalent AlGeAu3 tetrahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Ge bond lengths are 2.60 Å. In the second Al site, Al is bonded to three equivalent Au and one Ge atom to form distorted AlGeAu3 tetrahedra that share corners with three equivalent CeGe6 octahedra, corners with twelve AlGe3Au tetrahedra, and edges with six AlGe3Au tetrahedra. The corner-sharing octahedral tilt angles are 54°. The Al–Ge bond length is 2.64 Å. Ge is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-12017

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; CeAl4Ge2Au; Al-Au-Ce-Ge

OSTI Identifier:: 1188521

DOI:: https://doi.org/10.17188/1188521

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                    The Materials Project. Materials Data on CeAl4Ge2Au by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188521.

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                    The Materials Project. Materials Data on CeAl4Ge2Au by Materials Project.  United States.  doi:https://doi.org/10.17188/1188521

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                    The Materials Project. 2020.  
"Materials Data on CeAl4Ge2Au by Materials Project".  United States.  doi:https://doi.org/10.17188/1188521.  https://www.osti.gov/servlets/purl/1188521. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1188521,

  title        = {Materials Data on CeAl4Ge2Au by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeAuAl4Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded to six equivalent Ge atoms to form CeGe6 octahedra that share corners with twelve AlGe3Au tetrahedra, edges with six equivalent CeGe6 octahedra, and edges with six equivalent AlGe3Au tetrahedra. All Ce–Ge bond lengths are 3.05 Å. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.59 Å) and two longer (2.63 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Au and three equivalent Ge atoms to form AlGe3Au tetrahedra that share corners with three equivalent CeGe6 octahedra, corners with ten AlGe3Au tetrahedra, edges with three equivalent CeGe6 octahedra, and edges with three equivalent AlGeAu3 tetrahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Ge bond lengths are 2.60 Å. In the second Al site, Al is bonded to three equivalent Au and one Ge atom to form distorted AlGeAu3 tetrahedra that share corners with three equivalent CeGe6 octahedra, corners with twelve AlGe3Au tetrahedra, and edges with six AlGe3Au tetrahedra. The corner-sharing octahedral tilt angles are 54°. The Al–Ge bond length is 2.64 Å. Ge is bonded to three equivalent Ce and four Al atoms to form a mixture of distorted corner and edge-sharing GeCe3Al4 pentagonal bipyramids.},

  doi          = {10.17188/1188521},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188521

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