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Title: Materials Data on DyCu7 by Materials Project

Abstract

DyCu7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are a spread of Dy–Cu bond distances ranging from 2.88–3.27 Å. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are a spread of Dy–Cu bond distances ranging from 2.86–3.23 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–3.05 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Dy and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.88 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Dy and nine Cu atoms. There are four shorter (2.50 Å) and two longer (2.51 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to one Dy and eleven Cu atoms to form a mixture of distorted edge,more » face, and corner-sharing CuDyCu11 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.42–2.78 Å. In the fifth Cu site, Cu is bonded to four equivalent Dy and eight Cu atoms to form CuDy4Cu8 cuboctahedra that share corners with ten CuDy4Cu8 cuboctahedra, edges with six CuDy4Cu8 cuboctahedra, and faces with ten CuDyCu11 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to four equivalent Dy and eight Cu atoms to form a mixture of edge, face, and corner-sharing CuDy4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu atoms. All Cu–Cu bond lengths are 2.41 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy and eight Cu atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to four Dy and eight Cu atoms to form CuDy4Cu8 cuboctahedra that share corners with thirteen CuDyCu11 cuboctahedra, edges with nine CuDy4Cu8 cuboctahedra, and faces with nine CuDy4Cu8 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. In the tenth Cu site, Cu is bonded in a distorted hexagonal planar geometry to six Cu atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1225716
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; DyCu7; Cu-Dy
OSTI Identifier:
1687872
DOI:
https://doi.org/10.17188/1687872

Citation Formats

The Materials Project. Materials Data on DyCu7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1687872.
The Materials Project. Materials Data on DyCu7 by Materials Project. United States. doi:https://doi.org/10.17188/1687872
The Materials Project. 2019. "Materials Data on DyCu7 by Materials Project". United States. doi:https://doi.org/10.17188/1687872. https://www.osti.gov/servlets/purl/1687872. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1687872,
title = {Materials Data on DyCu7 by Materials Project},
author = {The Materials Project},
abstractNote = {DyCu7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are a spread of Dy–Cu bond distances ranging from 2.88–3.27 Å. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are a spread of Dy–Cu bond distances ranging from 2.86–3.23 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–3.05 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Dy and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.88 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Dy and nine Cu atoms. There are four shorter (2.50 Å) and two longer (2.51 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to one Dy and eleven Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuDyCu11 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.42–2.78 Å. In the fifth Cu site, Cu is bonded to four equivalent Dy and eight Cu atoms to form CuDy4Cu8 cuboctahedra that share corners with ten CuDy4Cu8 cuboctahedra, edges with six CuDy4Cu8 cuboctahedra, and faces with ten CuDyCu11 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to four equivalent Dy and eight Cu atoms to form a mixture of edge, face, and corner-sharing CuDy4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu atoms. All Cu–Cu bond lengths are 2.41 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy and eight Cu atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to four Dy and eight Cu atoms to form CuDy4Cu8 cuboctahedra that share corners with thirteen CuDyCu11 cuboctahedra, edges with nine CuDy4Cu8 cuboctahedra, and faces with nine CuDy4Cu8 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. In the tenth Cu site, Cu is bonded in a distorted hexagonal planar geometry to six Cu atoms.},
doi = {10.17188/1687872},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}