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Title: Materials Data on TiNbFe4 by Materials Project

Abstract

TiNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti, one Nb, and twelve Fe atoms. All Ti–Ti bond lengths are 2.90 Å. The Ti–Nb bond length is 2.89 Å. There are three shorter (2.76 Å) and nine longer (2.78 Å) Ti–Fe bond lengths. Nb is bonded in a 12-coordinate geometry to one Ti, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.95 Å. There are a spread of Nb–Fe bond distances ranging from 2.76–2.87 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å.more » In the third Fe site, Fe is bonded to three equivalent Ti, three equivalent Nb, and six Fe atoms to form FeTi3Nb3Fe6 cuboctahedra that share corners with eighteen FeNb6Fe6 cuboctahedra, edges with six equivalent FeTi3Nb3Fe6 cuboctahedra, and faces with eighteen FeNb6Fe6 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Fe–Fe bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1216848
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; TiNbFe4; Fe-Nb-Ti
OSTI Identifier:
1685252
DOI:
https://doi.org/10.17188/1685252

Citation Formats

The Materials Project. Materials Data on TiNbFe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685252.
The Materials Project. Materials Data on TiNbFe4 by Materials Project. United States. doi:https://doi.org/10.17188/1685252
The Materials Project. 2020. "Materials Data on TiNbFe4 by Materials Project". United States. doi:https://doi.org/10.17188/1685252. https://www.osti.gov/servlets/purl/1685252. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1685252,
title = {Materials Data on TiNbFe4 by Materials Project},
author = {The Materials Project},
abstractNote = {TiNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti, one Nb, and twelve Fe atoms. All Ti–Ti bond lengths are 2.90 Å. The Ti–Nb bond length is 2.89 Å. There are three shorter (2.76 Å) and nine longer (2.78 Å) Ti–Fe bond lengths. Nb is bonded in a 12-coordinate geometry to one Ti, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.95 Å. There are a spread of Nb–Fe bond distances ranging from 2.76–2.87 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form FeTi6Fe6 cuboctahedra that share corners with twelve equivalent FeTi3Nb3Fe6 cuboctahedra, edges with six equivalent FeTi6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ti, three equivalent Nb, and six Fe atoms to form FeTi3Nb3Fe6 cuboctahedra that share corners with eighteen FeNb6Fe6 cuboctahedra, edges with six equivalent FeTi3Nb3Fe6 cuboctahedra, and faces with eighteen FeNb6Fe6 cuboctahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Fe–Fe bond lengths.},
doi = {10.17188/1685252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}