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Title: Materials Data on Nb3FeSe6 by Materials Project

Abstract

Nb3FeSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent FeSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.63 Å) and three longer (2.64 Å) Nb–Se bond lengths. Fe3+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.52 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Fe3+ atom.

Publication Date:
Other Number(s):
mp-1190037
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nb3FeSe6; Fe-Nb-Se
OSTI Identifier:
1676954
DOI:
https://doi.org/10.17188/1676954

Citation Formats

The Materials Project. Materials Data on Nb3FeSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676954.
The Materials Project. Materials Data on Nb3FeSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1676954
The Materials Project. 2020. "Materials Data on Nb3FeSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1676954. https://www.osti.gov/servlets/purl/1676954. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676954,
title = {Materials Data on Nb3FeSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3FeSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent FeSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.63 Å) and three longer (2.64 Å) Nb–Se bond lengths. Fe3+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.52 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Fe3+ atom.},
doi = {10.17188/1676954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}