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Title: Materials Data on Tb2ZrAl9 by Materials Project

Abstract

Tb2ZrAl9 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with five equivalent TbAl12 cuboctahedra, and faces with eight AlTb2Zr2Al8 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 2.99–3.02 Å. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.99 Å) Zr–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. Allmore » Al–Al bond lengths are 2.92 Å. In the second Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and eight Al atoms. There are four shorter (2.99 Å) and four longer (3.04 Å) Al–Al bond lengths. In the third Al site, Al is bonded to two equivalent Tb, two equivalent Zr, and eight Al atoms to form distorted AlTb2Zr2Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with four equivalent TbAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to four equivalent Tb and eight Al atoms to form distorted AlTb4Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with eight equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent TbAl12 cuboctahedra, and faces with ten AlTb2Zr2Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å.« less

Publication Date:
Other Number(s):
mp-1217690
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; Tb2ZrAl9; Al-Tb-Zr
OSTI Identifier:
1746892
DOI:
https://doi.org/10.17188/1746892

Citation Formats

The Materials Project. Materials Data on Tb2ZrAl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746892.
The Materials Project. Materials Data on Tb2ZrAl9 by Materials Project. United States. doi:https://doi.org/10.17188/1746892
The Materials Project. 2020. "Materials Data on Tb2ZrAl9 by Materials Project". United States. doi:https://doi.org/10.17188/1746892. https://www.osti.gov/servlets/purl/1746892. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746892,
title = {Materials Data on Tb2ZrAl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb2ZrAl9 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with five equivalent TbAl12 cuboctahedra, and faces with eight AlTb2Zr2Al8 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 2.99–3.02 Å. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.99 Å) Zr–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.92 Å. In the second Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and eight Al atoms. There are four shorter (2.99 Å) and four longer (3.04 Å) Al–Al bond lengths. In the third Al site, Al is bonded to two equivalent Tb, two equivalent Zr, and eight Al atoms to form distorted AlTb2Zr2Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with four equivalent TbAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to four equivalent Tb and eight Al atoms to form distorted AlTb4Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with eight equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent TbAl12 cuboctahedra, and faces with ten AlTb2Zr2Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å.},
doi = {10.17188/1746892},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}