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Title: Materials Data on K3NbSe4 by Materials Project

Abstract

K3NbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.93 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.74 Å. Nb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.42 Å) and one longer (2.43 Å) Nb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one Nb5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded to five K1+ and one Nb5+ atom to form edge-sharing SeK5Nb octahedra.

Authors:
Publication Date:
Other Number(s):
mp-17283
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; K3NbSe4; K-Nb-Se
OSTI Identifier:
1192432
DOI:
https://doi.org/10.17188/1192432

Citation Formats

The Materials Project. Materials Data on K3NbSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192432.
The Materials Project. Materials Data on K3NbSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1192432
The Materials Project. 2020. "Materials Data on K3NbSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1192432. https://www.osti.gov/servlets/purl/1192432. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192432,
title = {Materials Data on K3NbSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {K3NbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.93 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.74 Å. Nb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.42 Å) and one longer (2.43 Å) Nb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one Nb5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six K1+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded to five K1+ and one Nb5+ atom to form edge-sharing SeK5Nb octahedra.},
doi = {10.17188/1192432},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}