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Title: Materials Data on Y5Mg8Cu5 by Materials Project

Abstract

Y5Cu5Mg8 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Y and four Cu atoms. Both Mg–Y bond lengths are 3.33 Å. There are a spread of Mg–Cu bond distances ranging from 2.74–2.87 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 2.72 Å. In the third Mg site, Mg is bonded in a distorted L-shaped geometry to two Cu atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Y and four Cu atoms to form distorted edge-sharing MgY2Cu4 tetrahedra. Both Mg–Y bond lengths are 3.20 Å. There are two shorter (2.68 Å) and two longer (2.82 Å) Mg–Cu bond lengths. In the fifth Mg site, Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to fivemore » Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.96–3.03 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to six Mg and five Cu atoms. There are four shorter (3.07 Å) and one longer (3.11 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 (2.97 Å) and two longer (2.98 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 six Mg and three 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 three Mg and six Y atoms.« less

Publication Date:
Other Number(s):
mp-646125
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; Y5Mg8Cu5; Cu-Mg-Y
OSTI Identifier:
1280609
DOI:
https://doi.org/10.17188/1280609

Citation Formats

The Materials Project. Materials Data on Y5Mg8Cu5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280609.
The Materials Project. Materials Data on Y5Mg8Cu5 by Materials Project. United States. doi:https://doi.org/10.17188/1280609
The Materials Project. 2020. "Materials Data on Y5Mg8Cu5 by Materials Project". United States. doi:https://doi.org/10.17188/1280609. https://www.osti.gov/servlets/purl/1280609. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280609,
title = {Materials Data on Y5Mg8Cu5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y5Cu5Mg8 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Y and four Cu atoms. Both Mg–Y bond lengths are 3.33 Å. There are a spread of Mg–Cu bond distances ranging from 2.74–2.87 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 2.72 Å. In the third Mg site, Mg is bonded in a distorted L-shaped geometry to two Cu atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Y and four Cu atoms to form distorted edge-sharing MgY2Cu4 tetrahedra. Both Mg–Y bond lengths are 3.20 Å. There are two shorter (2.68 Å) and two longer (2.82 Å) Mg–Cu bond lengths. In the fifth Mg site, Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.96–3.03 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to six Mg and five Cu atoms. There are four shorter (3.07 Å) and one longer (3.11 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 (2.97 Å) and two longer (2.98 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 six Mg and three 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 three Mg and six Y atoms.},
doi = {10.17188/1280609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}