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Title: Materials Data on ErAl4Ge2Au by Materials Project

Abstract

ErAuAl4Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Ge atoms to form ErGe6 octahedra that share corners with twelve AlGe3Au tetrahedra, edges with six equivalent ErGe6 octahedra, and edges with six equivalent AlGe3Au tetrahedra. All Er–Ge bond lengths are 2.97 Å. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.58 Å) and two longer (2.60 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 ErGe6 octahedra, corners with ten AlGe3Au tetrahedra, edges with three equivalent ErGe6 octahedra, and edges with three equivalent AlGeAu3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. All Al–Ge bond lengths are 2.59 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 ErGe6 octahedra, corners with twelve AlGe3Au tetrahedra, and edges with six AlGe3Au tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Al–Ge bond length is 2.65 Å. Ge is bondedmore » to three equivalent Er and four Al atoms to form a mixture of distorted edge and corner-sharing GeEr3Al4 pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-12020
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ErAl4Ge2Au; Al-Au-Er-Ge
OSTI Identifier:
1188523
DOI:
https://doi.org/10.17188/1188523

Citation Formats

The Materials Project. Materials Data on ErAl4Ge2Au by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188523.
The Materials Project. Materials Data on ErAl4Ge2Au by Materials Project. United States. doi:https://doi.org/10.17188/1188523
The Materials Project. 2020. "Materials Data on ErAl4Ge2Au by Materials Project". United States. doi:https://doi.org/10.17188/1188523. https://www.osti.gov/servlets/purl/1188523. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1188523,
title = {Materials Data on ErAl4Ge2Au by Materials Project},
author = {The Materials Project},
abstractNote = {ErAuAl4Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Ge atoms to form ErGe6 octahedra that share corners with twelve AlGe3Au tetrahedra, edges with six equivalent ErGe6 octahedra, and edges with six equivalent AlGe3Au tetrahedra. All Er–Ge bond lengths are 2.97 Å. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.58 Å) and two longer (2.60 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 ErGe6 octahedra, corners with ten AlGe3Au tetrahedra, edges with three equivalent ErGe6 octahedra, and edges with three equivalent AlGeAu3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. All Al–Ge bond lengths are 2.59 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 ErGe6 octahedra, corners with twelve AlGe3Au tetrahedra, and edges with six AlGe3Au tetrahedra. The corner-sharing octahedral tilt angles are 56°. The Al–Ge bond length is 2.65 Å. Ge is bonded to three equivalent Er and four Al atoms to form a mixture of distorted edge and corner-sharing GeEr3Al4 pentagonal bipyramids.},
doi = {10.17188/1188523},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}