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Title: Materials Data on Ir4W by Materials Project

Abstract

WIr4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Ir atoms to form WIr6W6 cuboctahedra that share corners with six equivalent WIr6W6 cuboctahedra, corners with six IrIr12 cuboctahedra, edges with six equivalent WIr6W6 cuboctahedra, edges with eighteen IrIr9W3 cuboctahedra, faces with six equivalent WIr6W6 cuboctahedra, and faces with twelve equivalent IrIr9W3 cuboctahedra. All W–W bond lengths are 2.76 Å. All W–Ir bond lengths are 2.76 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent W and nine Ir atoms to form IrIr9W3 cuboctahedra that share corners with twelve IrIr9W3 cuboctahedra, edges with six equivalent WIr6W6 cuboctahedra, edges with eighteen IrIr9W3 cuboctahedra, faces with six equivalent WIr6W6 cuboctahedra, and faces with twelve IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are three shorter (2.72more » Å) and six longer (2.76 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.80 Å. In the fifth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the sixth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.80 Å. In the seventh Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths.« less

Publication Date:
Other Number(s):
mp-1223666
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; Ir4W; Ir-W
OSTI Identifier:
1729681
DOI:
https://doi.org/10.17188/1729681

Citation Formats

The Materials Project. Materials Data on Ir4W by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729681.
The Materials Project. Materials Data on Ir4W by Materials Project. United States. doi:https://doi.org/10.17188/1729681
The Materials Project. 2020. "Materials Data on Ir4W by Materials Project". United States. doi:https://doi.org/10.17188/1729681. https://www.osti.gov/servlets/purl/1729681. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729681,
title = {Materials Data on Ir4W by Materials Project},
author = {The Materials Project},
abstractNote = {WIr4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Ir atoms to form WIr6W6 cuboctahedra that share corners with six equivalent WIr6W6 cuboctahedra, corners with six IrIr12 cuboctahedra, edges with six equivalent WIr6W6 cuboctahedra, edges with eighteen IrIr9W3 cuboctahedra, faces with six equivalent WIr6W6 cuboctahedra, and faces with twelve equivalent IrIr9W3 cuboctahedra. All W–W bond lengths are 2.76 Å. All W–Ir bond lengths are 2.76 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent W and nine Ir atoms to form IrIr9W3 cuboctahedra that share corners with twelve IrIr9W3 cuboctahedra, edges with six equivalent WIr6W6 cuboctahedra, edges with eighteen IrIr9W3 cuboctahedra, faces with six equivalent WIr6W6 cuboctahedra, and faces with twelve IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.76 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.80 Å. In the fifth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths. In the sixth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.80 Å. In the seventh Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent WIr6W6 cuboctahedra, corners with nine IrIr9W3 cuboctahedra, edges with three equivalent WIr6W6 cuboctahedra, edges with twenty-one IrIr9W3 cuboctahedra, and faces with eighteen IrIr9W3 cuboctahedra. There are six shorter (2.76 Å) and three longer (2.80 Å) Ir–Ir bond lengths.},
doi = {10.17188/1729681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}