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Title: Materials Data on TiFe3N by Materials Project

Abstract

TiFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Fe atoms to form TiFe12 cuboctahedra that share corners with twelve equivalent TiFe12 cuboctahedra, faces with six equivalent TiFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. All Ti–Fe bond lengths are 2.64 Å. Fe is bonded in a linear geometry to four equivalent Ti and two equivalent N atoms. Both Fe–N bond lengths are 1.87 Å. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent TiFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1206985
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; TiFe3N; Fe-N-Ti
OSTI Identifier:
1732131
DOI:
https://doi.org/10.17188/1732131

Citation Formats

The Materials Project. Materials Data on TiFe3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732131.
The Materials Project. Materials Data on TiFe3N by Materials Project. United States. doi:https://doi.org/10.17188/1732131
The Materials Project. 2020. "Materials Data on TiFe3N by Materials Project". United States. doi:https://doi.org/10.17188/1732131. https://www.osti.gov/servlets/purl/1732131. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732131,
title = {Materials Data on TiFe3N by Materials Project},
author = {The Materials Project},
abstractNote = {TiFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Fe atoms to form TiFe12 cuboctahedra that share corners with twelve equivalent TiFe12 cuboctahedra, faces with six equivalent TiFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. All Ti–Fe bond lengths are 2.64 Å. Fe is bonded in a linear geometry to four equivalent Ti and two equivalent N atoms. Both Fe–N bond lengths are 1.87 Å. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent TiFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1732131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}