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Title: Materials Data on ZrNbAl6 by Materials Project

Abstract

ZrNbAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with ten AlNb4Al8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (3.00 Å) Zr–Al bond lengths. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.91 Å) Nb–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelvemore » AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.91 Å. In the second Al site, Al is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Al atoms. All Al–Al bond lengths are 3.00 Å. In the third Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve equivalent AlZr2Nb2Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twelve AlNb4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.76 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1215216
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; ZrNbAl6; Al-Nb-Zr
OSTI Identifier:
1667267
DOI:
https://doi.org/10.17188/1667267

Citation Formats

The Materials Project. Materials Data on ZrNbAl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667267.
The Materials Project. Materials Data on ZrNbAl6 by Materials Project. United States. doi:https://doi.org/10.17188/1667267
The Materials Project. 2020. "Materials Data on ZrNbAl6 by Materials Project". United States. doi:https://doi.org/10.17188/1667267. https://www.osti.gov/servlets/purl/1667267. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1667267,
title = {Materials Data on ZrNbAl6 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrNbAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with ten AlNb4Al8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (3.00 Å) Zr–Al bond lengths. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.91 Å) Nb–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.91 Å. In the second Al site, Al is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Al atoms. All Al–Al bond lengths are 3.00 Å. In the third Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve equivalent AlZr2Nb2Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twelve AlNb4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.76 Å.},
doi = {10.17188/1667267},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}