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Title: Materials Data on Tb6Al43V4 by Materials Project

Abstract

Tb6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one V, and fifteen Al atoms. The Tb–Tb bond length is 3.44 Å. The Tb–V bond length is 3.52 Å. There are a spread of Tb–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VTb2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Tb and ten Al atoms to form distorted VTb2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.12 Å. In the second Al site,more » Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.82 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VTb2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent VTb2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1208556
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; Tb6Al43V4; Al-Tb-V
OSTI Identifier:
1672541
DOI:
https://doi.org/10.17188/1672541

Citation Formats

The Materials Project. Materials Data on Tb6Al43V4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672541.
The Materials Project. Materials Data on Tb6Al43V4 by Materials Project. United States. doi:https://doi.org/10.17188/1672541
The Materials Project. 2020. "Materials Data on Tb6Al43V4 by Materials Project". United States. doi:https://doi.org/10.17188/1672541. https://www.osti.gov/servlets/purl/1672541. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672541,
title = {Materials Data on Tb6Al43V4 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one V, and fifteen Al atoms. The Tb–Tb bond length is 3.44 Å. The Tb–V bond length is 3.52 Å. There are a spread of Tb–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VTb2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Tb and ten Al atoms to form distorted VTb2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.82 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VTb2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent VTb2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.},
doi = {10.17188/1672541},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}