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

Title: Materials Data on TiNb3(AlC)2 by Materials Project

Abstract

TiNb3(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.12 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.21 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.86 Å. All Nb–C bond lengths are 2.19 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.19 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six CTi3Nb3 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six CTi3Nb3 octahedra. Themore » corner-sharing octahedral tilt angles are 16°. In the second Al site, Al is bonded in a 12-coordinate geometry to three equivalent Ti and three equivalent Nb atoms. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Nb atoms to form CTi3Nb3 octahedra that share corners with three equivalent AlNb6 cuboctahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with six equivalent CTi3Nb3 octahedra. In the second C site, C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1216715
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; TiNb3(AlC)2; Al-C-Nb-Ti
OSTI Identifier:
1719867
DOI:
https://doi.org/10.17188/1719867

Citation Formats

The Materials Project. Materials Data on TiNb3(AlC)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719867.
The Materials Project. Materials Data on TiNb3(AlC)2 by Materials Project. United States. doi:https://doi.org/10.17188/1719867
The Materials Project. 2020. "Materials Data on TiNb3(AlC)2 by Materials Project". United States. doi:https://doi.org/10.17188/1719867. https://www.osti.gov/servlets/purl/1719867. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1719867,
title = {Materials Data on TiNb3(AlC)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiNb3(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.12 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.21 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.86 Å. All Nb–C bond lengths are 2.19 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.19 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six CTi3Nb3 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six CTi3Nb3 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Al site, Al is bonded in a 12-coordinate geometry to three equivalent Ti and three equivalent Nb atoms. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Nb atoms to form CTi3Nb3 octahedra that share corners with three equivalent AlNb6 cuboctahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with six equivalent CTi3Nb3 octahedra. In the second C site, C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra.},
doi = {10.17188/1719867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}