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Title: Materials Data on Nb4VSe8 by Materials Project

Abstract

Nb4VSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent VSe6 octahedra. All Nb–Se bond lengths are 2.62 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent VSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.58 Å) and four longer (2.65 Å) Nb–Se bond lengths. V2+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All V–Se bond lengths are 2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.50+ and one V2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1209978
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; Nb4VSe8; Nb-Se-V
OSTI Identifier:
1753759
DOI:
https://doi.org/10.17188/1753759

Citation Formats

The Materials Project. Materials Data on Nb4VSe8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753759.
The Materials Project. Materials Data on Nb4VSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1753759
The Materials Project. 2020. "Materials Data on Nb4VSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1753759. https://www.osti.gov/servlets/purl/1753759. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753759,
title = {Materials Data on Nb4VSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4VSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent VSe6 octahedra. All Nb–Se bond lengths are 2.62 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent VSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.58 Å) and four longer (2.65 Å) Nb–Se bond lengths. V2+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All V–Se bond lengths are 2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.50+ and one V2+ atom.},
doi = {10.17188/1753759},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}