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Title: Materials Data on MgCu5 by Materials Project

Abstract

MgCu5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Cu atoms to form MgCu12 cuboctahedra that share corners with six equivalent MgCu12 cuboctahedra, corners with twelve equivalent CuMg3Cu9 cuboctahedra, edges with six equivalent MgCu12 cuboctahedra, edges with twelve CuMg2Cu10 cuboctahedra, and faces with twenty CuMg2Cu10 cuboctahedra. All Mg–Cu bond lengths are 2.63 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. In the second Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg3Cu9 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. In the third Cu site, Cu ismore » bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg3Cu9 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.62 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to three equivalent Mg and nine Cu atoms to form distorted CuMg3Cu9 cuboctahedra that share corners with six equivalent MgCu12 cuboctahedra, corners with twelve CuMg3Cu9 cuboctahedra, edges with eighteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the fifth Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. Both Cu–Mg bond lengths are 2.63 Å. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. In the sixth Cu site, Cu is bonded to three equivalent Mg and nine Cu atoms to form distorted CuMg3Cu9 cuboctahedra that share corners with six equivalent MgCu12 cuboctahedra, corners with twelve equivalent CuMg3Cu9 cuboctahedra, edges with eighteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. All Cu–Mg bond lengths are 2.63 Å. There are one shorter (2.61 Å) and three longer (2.63 Å) Cu–Cu bond lengths.« less

Publication Date:
Other Number(s):
mp-1185860
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; MgCu5; Cu-Mg
OSTI Identifier:
1705550
DOI:
https://doi.org/10.17188/1705550

Citation Formats

The Materials Project. Materials Data on MgCu5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705550.
The Materials Project. Materials Data on MgCu5 by Materials Project. United States. doi:https://doi.org/10.17188/1705550
The Materials Project. 2019. "Materials Data on MgCu5 by Materials Project". United States. doi:https://doi.org/10.17188/1705550. https://www.osti.gov/servlets/purl/1705550. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1705550,
title = {Materials Data on MgCu5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCu5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Cu atoms to form MgCu12 cuboctahedra that share corners with six equivalent MgCu12 cuboctahedra, corners with twelve equivalent CuMg3Cu9 cuboctahedra, edges with six equivalent MgCu12 cuboctahedra, edges with twelve CuMg2Cu10 cuboctahedra, and faces with twenty CuMg2Cu10 cuboctahedra. All Mg–Cu bond lengths are 2.63 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. In the second Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg3Cu9 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. In the third Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg3Cu9 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.62 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to three equivalent Mg and nine Cu atoms to form distorted CuMg3Cu9 cuboctahedra that share corners with six equivalent MgCu12 cuboctahedra, corners with twelve CuMg3Cu9 cuboctahedra, edges with eighteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the fifth Cu site, Cu is bonded to two equivalent Mg and ten Cu atoms to form distorted CuMg2Cu10 cuboctahedra that share corners with eighteen CuMg2Cu10 cuboctahedra, edges with four equivalent MgCu12 cuboctahedra, edges with fourteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. Both Cu–Mg bond lengths are 2.63 Å. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. In the sixth Cu site, Cu is bonded to three equivalent Mg and nine Cu atoms to form distorted CuMg3Cu9 cuboctahedra that share corners with six equivalent MgCu12 cuboctahedra, corners with twelve equivalent CuMg3Cu9 cuboctahedra, edges with eighteen CuMg2Cu10 cuboctahedra, faces with four equivalent MgCu12 cuboctahedra, and faces with sixteen CuMg2Cu10 cuboctahedra. All Cu–Mg bond lengths are 2.63 Å. There are one shorter (2.61 Å) and three longer (2.63 Å) Cu–Cu bond lengths.},
doi = {10.17188/1705550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}