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Title: Materials Data on Nb2FeSe4 by Materials Project

Abstract

Nb2FeSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share faces with two equivalent FeSe6 octahedra. All Nb–Se bond lengths are 2.65 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are two shorter (2.57 Å) and four longer (2.76 Å) Nb–Se bond lengths. In the third Nb+2.50+ site, Nb+2.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are two shorter (2.57 Å) and four longer (2.77 Å) Nb–Se bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.61 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Fe–Se bond lengths are 2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the second Se2- site, Se2-more » is bonded in a 5-coordinate geometry to three Nb+2.50+ and two Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two Fe3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1193286
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; Nb2FeSe4; Fe-Nb-Se
OSTI Identifier:
1685177
DOI:
https://doi.org/10.17188/1685177

Citation Formats

The Materials Project. Materials Data on Nb2FeSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685177.
The Materials Project. Materials Data on Nb2FeSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1685177
The Materials Project. 2019. "Materials Data on Nb2FeSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1685177. https://www.osti.gov/servlets/purl/1685177. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1685177,
title = {Materials Data on Nb2FeSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2FeSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share faces with two equivalent FeSe6 octahedra. All Nb–Se bond lengths are 2.65 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are two shorter (2.57 Å) and four longer (2.76 Å) Nb–Se bond lengths. In the third Nb+2.50+ site, Nb+2.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are two shorter (2.57 Å) and four longer (2.77 Å) Nb–Se bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.61 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Fe–Se bond lengths are 2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two Fe3+ atoms.},
doi = {10.17188/1685177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}