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

Title: Materials Data on Hf6Al16Ir7 by Materials Project

Abstract

Hf6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Ir, and eight Al atoms. All Hf–Hf bond lengths are 3.24 Å. All Hf–Ir bond lengths are 3.18 Å. There are four shorter (2.85 Å) and four longer (3.18 Å) Hf–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Hf and eight Al atoms to form distorted IrHf4Al8 cuboctahedra that share corners with four equivalent IrHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Ir4 tetrahedra, edges with four equivalent AlHf3Ir4 tetrahedra, and faces with eight equivalent IrHf4Al8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.71 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Hf and four Ir atoms to form distorted AlHf3Ir4 tetrahedra that share corners with six equivalent IrHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Ir4 tetrahedra, edges with three equivalent IrHf4Al8 cuboctahedra, edges withmore » three equivalent AlHf3Ir4 tetrahedra, and faces with three equivalent AlHf3Ir4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Ir atoms.« less

Publication Date:
Other Number(s):
mp-1212464
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; Hf6Al16Ir7; Al-Hf-Ir
OSTI Identifier:
1743742
DOI:
https://doi.org/10.17188/1743742

Citation Formats

The Materials Project. Materials Data on Hf6Al16Ir7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743742.
The Materials Project. Materials Data on Hf6Al16Ir7 by Materials Project. United States. doi:https://doi.org/10.17188/1743742
The Materials Project. 2020. "Materials Data on Hf6Al16Ir7 by Materials Project". United States. doi:https://doi.org/10.17188/1743742. https://www.osti.gov/servlets/purl/1743742. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1743742,
title = {Materials Data on Hf6Al16Ir7 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Ir, and eight Al atoms. All Hf–Hf bond lengths are 3.24 Å. All Hf–Ir bond lengths are 3.18 Å. There are four shorter (2.85 Å) and four longer (3.18 Å) Hf–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Hf and eight Al atoms to form distorted IrHf4Al8 cuboctahedra that share corners with four equivalent IrHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Ir4 tetrahedra, edges with four equivalent AlHf3Ir4 tetrahedra, and faces with eight equivalent IrHf4Al8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.71 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Hf and four Ir atoms to form distorted AlHf3Ir4 tetrahedra that share corners with six equivalent IrHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Ir4 tetrahedra, edges with three equivalent IrHf4Al8 cuboctahedra, edges with three equivalent AlHf3Ir4 tetrahedra, and faces with three equivalent AlHf3Ir4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Ir atoms.},
doi = {10.17188/1743742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}