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

Title: Materials Data on Nb12Al3In by Materials Project

Abstract

Nb12InAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.23 Å. Both Nb–In bond lengths are 2.96 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.61–3.23 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.53–3.11 Å. There are two shorter (2.92 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.50–3.27 Å. Both Nb–In bond lengths are 2.97 Å. Bothmore » Nb–Al bond lengths are 2.89 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, one In, and three Al atoms. There are one shorter (2.56 Å) and one longer (2.70 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are one shorter (2.87 Å) and two longer (2.92 Å) Nb–Al bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent AlNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1220944
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; Nb12Al3In; Al-In-Nb
OSTI Identifier:
1753414
DOI:
https://doi.org/10.17188/1753414

Citation Formats

The Materials Project. Materials Data on Nb12Al3In by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753414.
The Materials Project. Materials Data on Nb12Al3In by Materials Project. United States. doi:https://doi.org/10.17188/1753414
The Materials Project. 2020. "Materials Data on Nb12Al3In by Materials Project". United States. doi:https://doi.org/10.17188/1753414. https://www.osti.gov/servlets/purl/1753414. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753414,
title = {Materials Data on Nb12Al3In by Materials Project},
author = {The Materials Project},
abstractNote = {Nb12InAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.23 Å. Both Nb–In bond lengths are 2.96 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.61–3.23 Å. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.53–3.11 Å. There are two shorter (2.92 Å) and two longer (2.94 Å) Nb–Al bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent In, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.50–3.27 Å. Both Nb–In bond lengths are 2.97 Å. Both Nb–Al bond lengths are 2.89 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, one In, and three Al atoms. There are one shorter (2.56 Å) and one longer (2.70 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are one shorter (2.87 Å) and two longer (2.92 Å) Nb–Al bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent AlNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.},
doi = {10.17188/1753414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}