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Title: Materials Data on DyBeCu4 by Materials Project

Abstract

BeDyCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Dy and nine Cu atoms. All Be–Dy bond lengths are 2.92 Å. There are six shorter (2.39 Å) and three longer (2.92 Å) Be–Cu bond lengths. Dy is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.92 Å) and twelve longer (3.18 Å) Dy–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Dy, and six equivalent Cu atoms to form distorted CuDy3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuDy4Be2Cu6 cuboctahedra, edges with six equivalent CuDy3Be3Cu6 cuboctahedra, and faces with twenty CuDy3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Dy, and six Cu atoms to form distorted CuDy4Be2Cu6 cuboctahedra that share corners with twenty CuDy3Be3Cu6 cuboctahedra, edges with ten equivalent CuDy4Be2Cu6 cuboctahedra, and faces with sixteen CuDy3Be3Cu6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.61 Å) Cu–Cu bond lengths.

Authors:
Publication Date:
Other Number(s):
mp-1225311
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; DyBeCu4; Be-Cu-Dy
OSTI Identifier:
1717183
DOI:
https://doi.org/10.17188/1717183

Citation Formats

The Materials Project. Materials Data on DyBeCu4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717183.
The Materials Project. Materials Data on DyBeCu4 by Materials Project. United States. doi:https://doi.org/10.17188/1717183
The Materials Project. 2020. "Materials Data on DyBeCu4 by Materials Project". United States. doi:https://doi.org/10.17188/1717183. https://www.osti.gov/servlets/purl/1717183. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717183,
title = {Materials Data on DyBeCu4 by Materials Project},
author = {The Materials Project},
abstractNote = {BeDyCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Dy and nine Cu atoms. All Be–Dy bond lengths are 2.92 Å. There are six shorter (2.39 Å) and three longer (2.92 Å) Be–Cu bond lengths. Dy is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.92 Å) and twelve longer (3.18 Å) Dy–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Dy, and six equivalent Cu atoms to form distorted CuDy3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuDy4Be2Cu6 cuboctahedra, edges with six equivalent CuDy3Be3Cu6 cuboctahedra, and faces with twenty CuDy3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Dy, and six Cu atoms to form distorted CuDy4Be2Cu6 cuboctahedra that share corners with twenty CuDy3Be3Cu6 cuboctahedra, edges with ten equivalent CuDy4Be2Cu6 cuboctahedra, and faces with sixteen CuDy3Be3Cu6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.61 Å) Cu–Cu bond lengths.},
doi = {10.17188/1717183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}