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Title: Materials Data on CuRu3 by Materials Project

Abstract

Ru3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to eight Ru and four equivalent Cu atoms to form RuCu4Ru8 cuboctahedra that share corners with twelve equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and faces with fourteen RuCu4Ru8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.70 Å) Ru–Ru bond lengths. All Ru–Cu bond lengths are 2.70 Å. In the second Ru site, Ru is bonded to eight equivalent Ru and four equivalent Cu atoms to form distorted RuCu4Ru8 cuboctahedra that share corners with four equivalent RuCu4Ru8 cuboctahedra, corners with eight equivalent CuRu12 cuboctahedra, edges with twenty-four RuCu4Ru8 cuboctahedra, faces with six equivalent CuRu12 cuboctahedra, and faces with twelve RuCu4Ru8 cuboctahedra. All Ru–Cu bond lengths are 2.63 Å. Cu is bonded to twelve Ru atoms to form CuRu12 cuboctahedra that share corners with four equivalent CuRu12 cuboctahedra, corners with eight equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen equivalent RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and facesmore » with fourteen RuCu4Ru8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1184121
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; CuRu3; Cu-Ru
OSTI Identifier:
1759285
DOI:
https://doi.org/10.17188/1759285

Citation Formats

The Materials Project. Materials Data on CuRu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759285.
The Materials Project. Materials Data on CuRu3 by Materials Project. United States. doi:https://doi.org/10.17188/1759285
The Materials Project. 2020. "Materials Data on CuRu3 by Materials Project". United States. doi:https://doi.org/10.17188/1759285. https://www.osti.gov/servlets/purl/1759285. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759285,
title = {Materials Data on CuRu3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ru3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to eight Ru and four equivalent Cu atoms to form RuCu4Ru8 cuboctahedra that share corners with twelve equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and faces with fourteen RuCu4Ru8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.70 Å) Ru–Ru bond lengths. All Ru–Cu bond lengths are 2.70 Å. In the second Ru site, Ru is bonded to eight equivalent Ru and four equivalent Cu atoms to form distorted RuCu4Ru8 cuboctahedra that share corners with four equivalent RuCu4Ru8 cuboctahedra, corners with eight equivalent CuRu12 cuboctahedra, edges with twenty-four RuCu4Ru8 cuboctahedra, faces with six equivalent CuRu12 cuboctahedra, and faces with twelve RuCu4Ru8 cuboctahedra. All Ru–Cu bond lengths are 2.63 Å. Cu is bonded to twelve Ru atoms to form CuRu12 cuboctahedra that share corners with four equivalent CuRu12 cuboctahedra, corners with eight equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen equivalent RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and faces with fourteen RuCu4Ru8 cuboctahedra.},
doi = {10.17188/1759285},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}