DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Re3Ir by Materials Project

Abstract

Re3Ir is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with twelve equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen ReRe8Ir4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.77 Å) Re–Re bond lengths. All Re–Ir bond lengths are 2.77 Å. In the second Re site, Re is bonded to eight equivalent Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with four equivalent ReRe8Ir4 cuboctahedra, corners with eight equivalent IrRe12 cuboctahedra, edges with twenty-four ReRe8Ir4 cuboctahedra, faces with six equivalent IrRe12 cuboctahedra, and faces with twelve ReRe8Ir4 cuboctahedra. All Re–Ir bond lengths are 2.76 Å. Ir is bonded to twelve Re atoms to form IrRe12 cuboctahedra that share corners with four equivalent IrRe12 cuboctahedra, corners with eight equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen equivalent ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces withmore » fourteen ReRe8Ir4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-974430
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; Re3Ir; Ir-Re
OSTI Identifier:
1314492
DOI:
https://doi.org/10.17188/1314492

Citation Formats

The Materials Project. Materials Data on Re3Ir by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314492.
The Materials Project. Materials Data on Re3Ir by Materials Project. United States. doi:https://doi.org/10.17188/1314492
The Materials Project. 2020. "Materials Data on Re3Ir by Materials Project". United States. doi:https://doi.org/10.17188/1314492. https://www.osti.gov/servlets/purl/1314492. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1314492,
title = {Materials Data on Re3Ir by Materials Project},
author = {The Materials Project},
abstractNote = {Re3Ir is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with twelve equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen ReRe8Ir4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.77 Å) Re–Re bond lengths. All Re–Ir bond lengths are 2.77 Å. In the second Re site, Re is bonded to eight equivalent Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with four equivalent ReRe8Ir4 cuboctahedra, corners with eight equivalent IrRe12 cuboctahedra, edges with twenty-four ReRe8Ir4 cuboctahedra, faces with six equivalent IrRe12 cuboctahedra, and faces with twelve ReRe8Ir4 cuboctahedra. All Re–Ir bond lengths are 2.76 Å. Ir is bonded to twelve Re atoms to form IrRe12 cuboctahedra that share corners with four equivalent IrRe12 cuboctahedra, corners with eight equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen equivalent ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen ReRe8Ir4 cuboctahedra.},
doi = {10.17188/1314492},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}