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Title: Materials Data on TiFe2 by Materials Project

Abstract

Fe2Ti is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Fe atoms. There are one shorter (2.92 Å) and three longer (2.93 Å) Ti–Ti bond lengths. There are three shorter (2.78 Å) and nine longer (2.80 Å) Ti–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTi6Fe6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.43 Å) Fe–Fe bond lengths.

Authors:
Publication Date:
Other Number(s):
mp-2454
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; TiFe2; Fe-Ti
OSTI Identifier:
1200137
DOI:
https://doi.org/10.17188/1200137

Citation Formats

The Materials Project. Materials Data on TiFe2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1200137.
The Materials Project. Materials Data on TiFe2 by Materials Project. United States. doi:https://doi.org/10.17188/1200137
The Materials Project. 2017. "Materials Data on TiFe2 by Materials Project". United States. doi:https://doi.org/10.17188/1200137. https://www.osti.gov/servlets/purl/1200137. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1200137,
title = {Materials Data on TiFe2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Ti is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Fe atoms. There are one shorter (2.92 Å) and three longer (2.93 Å) Ti–Ti bond lengths. There are three shorter (2.78 Å) and nine longer (2.80 Å) Ti–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ti and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeTi6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Ti and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTi6Fe6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.43 Å) Fe–Fe bond lengths.},
doi = {10.17188/1200137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}