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Title: Materials Data on Nb3FeSe10 by Materials Project

Abstract

FeNb3Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeNb3Se10 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.77 Å. In the third Nb4+ site, Nb4+ is bonded to six Se+1.40- atoms to form distorted NbSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.82 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.48 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second Se+1.40- site, Se+1.40- is bondedmore » in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Se+1.40- site, Se+1.40- is bonded to four Nb4+ atoms to form distorted corner-sharing SeNb4 tetrahedra. In the fourth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb4+ and one Fe2+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Nb4+ and two equivalent Fe2+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Fe2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220711
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; Nb3FeSe10; Fe-Nb-Se
OSTI Identifier:
1738421
DOI:
https://doi.org/10.17188/1738421

Citation Formats

The Materials Project. Materials Data on Nb3FeSe10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738421.
The Materials Project. Materials Data on Nb3FeSe10 by Materials Project. United States. doi:https://doi.org/10.17188/1738421
The Materials Project. 2020. "Materials Data on Nb3FeSe10 by Materials Project". United States. doi:https://doi.org/10.17188/1738421. https://www.osti.gov/servlets/purl/1738421. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738421,
title = {Materials Data on Nb3FeSe10 by Materials Project},
author = {The Materials Project},
abstractNote = {FeNb3Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeNb3Se10 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.77 Å. In the third Nb4+ site, Nb4+ is bonded to six Se+1.40- atoms to form distorted NbSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.82 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.48 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Se+1.40- site, Se+1.40- is bonded to four Nb4+ atoms to form distorted corner-sharing SeNb4 tetrahedra. In the fourth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb4+ and one Fe2+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Nb4+ and two equivalent Fe2+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Fe2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1738421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}