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Title: Materials Data on ZnCu3 by Materials Project

Abstract

Cu3Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with twelve CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with eighteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) andmore » six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the fourth Cu site, Cu is bonded to sixteen Cu atoms to form CuCu16 cuboctahedra that share corners with six equivalent ZnZn6Cu6 cuboctahedra, corners with sixteen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with thirty-four CuZn3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–5.24 Å. In the fifth Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å.« less

Publication Date:
Other Number(s):
mp-1215529
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; ZnCu3; Cu-Zn
OSTI Identifier:
1652341
DOI:
https://doi.org/10.17188/1652341

Citation Formats

The Materials Project. Materials Data on ZnCu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652341.
The Materials Project. Materials Data on ZnCu3 by Materials Project. United States. doi:https://doi.org/10.17188/1652341
The Materials Project. 2020. "Materials Data on ZnCu3 by Materials Project". United States. doi:https://doi.org/10.17188/1652341. https://www.osti.gov/servlets/purl/1652341. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1652341,
title = {Materials Data on ZnCu3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with twelve CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with eighteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. There are three shorter (2.55 Å) and six longer (2.62 Å) Cu–Cu bond lengths. All Cu–Zn bond lengths are 2.60 Å. In the fourth Cu site, Cu is bonded to sixteen Cu atoms to form CuCu16 cuboctahedra that share corners with six equivalent ZnZn6Cu6 cuboctahedra, corners with sixteen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, and faces with thirty-four CuZn3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–5.24 Å. In the fifth Cu site, Cu is bonded to nine Cu and three equivalent Zn atoms to form CuZn3Cu9 cuboctahedra that share corners with seventeen CuZn3Cu9 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with sixteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with fifteen CuZn3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to six equivalent Cu and six equivalent Zn atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra, corners with six equivalent ZnZn6Cu6 cuboctahedra, edges with six equivalent ZnZn6Cu6 cuboctahedra, edges with eighteen CuZn3Cu9 cuboctahedra, faces with six equivalent ZnZn6Cu6 cuboctahedra, and faces with twelve equivalent CuZn3Cu9 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å.},
doi = {10.17188/1652341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}