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Title: Materials Data on Y5Mg13Cu5 by Materials Project

Abstract

Y5Cu5Mg13 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Y5Cu5Mg13 sheets oriented in the (0, 1, 0) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.84 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded to four Cu atoms to form a mixture of distorted corner and edge-sharing MgCu4 tetrahedra. There are a spread of Mg–Cu bond distances ranging from 2.75–2.83 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.76 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.80 Å. In the seventh Mg site, Mg is bonded in a distorted water-likemore » geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the eighth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.80 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.97 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.97 Å) and four longer (2.99 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-568046
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; Y5Mg13Cu5; Cu-Mg-Y
OSTI Identifier:
1274219
DOI:
https://doi.org/10.17188/1274219

Citation Formats

The Materials Project. Materials Data on Y5Mg13Cu5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274219.
The Materials Project. Materials Data on Y5Mg13Cu5 by Materials Project. United States. doi:https://doi.org/10.17188/1274219
The Materials Project. 2020. "Materials Data on Y5Mg13Cu5 by Materials Project". United States. doi:https://doi.org/10.17188/1274219. https://www.osti.gov/servlets/purl/1274219. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274219,
title = {Materials Data on Y5Mg13Cu5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y5Cu5Mg13 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Y5Cu5Mg13 sheets oriented in the (0, 1, 0) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.84 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded to four Cu atoms to form a mixture of distorted corner and edge-sharing MgCu4 tetrahedra. There are a spread of Mg–Cu bond distances ranging from 2.75–2.83 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.76 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.80 Å. In the seventh Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the eighth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.80 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.97 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.97 Å) and four longer (2.99 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.},
doi = {10.17188/1274219},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}