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

Title: Materials Data on ZrNbFe4 by Materials Project

Abstract

ZrNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Nb, and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. The Zr–Nb bond length is 3.03 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–2.97 Å. Nb is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Zr, three equivalent Nb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr3Nb3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.50 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. In the third Fe site, Fe is bonded to six equivalent Zr and six equivalentmore » Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1215290
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; ZrNbFe4; Fe-Nb-Zr
OSTI Identifier:
1705014
DOI:
https://doi.org/10.17188/1705014

Citation Formats

The Materials Project. Materials Data on ZrNbFe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705014.
The Materials Project. Materials Data on ZrNbFe4 by Materials Project. United States. doi:https://doi.org/10.17188/1705014
The Materials Project. 2020. "Materials Data on ZrNbFe4 by Materials Project". United States. doi:https://doi.org/10.17188/1705014. https://www.osti.gov/servlets/purl/1705014. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1705014,
title = {Materials Data on ZrNbFe4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrNbFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Nb, and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. The Zr–Nb bond length is 3.03 Å. There are a spread of Zr–Fe bond distances ranging from 2.88–2.97 Å. Nb is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Fe atoms. All Nb–Nb bond lengths are 2.97 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Zr, three equivalent Nb, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr3Nb3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.50 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeZr6Fe6 cuboctahedra. In the third Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr3Nb3Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra.},
doi = {10.17188/1705014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}