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Title: Materials Data on Nb2VSe4 by Materials Project

Abstract

Nb2VSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb2+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Nb–Se bond distances ranging from 2.58–2.87 Å. V4+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.56 Å) and four longer (2.63 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one V4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Nb2+ and two equivalent V4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1025195
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; Nb2VSe4; Nb-Se-V
OSTI Identifier:
1355374
DOI:
https://doi.org/10.17188/1355374

Citation Formats

The Materials Project. Materials Data on Nb2VSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355374.
The Materials Project. Materials Data on Nb2VSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1355374
The Materials Project. 2020. "Materials Data on Nb2VSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1355374. https://www.osti.gov/servlets/purl/1355374. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1355374,
title = {Materials Data on Nb2VSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2VSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb2+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Nb–Se bond distances ranging from 2.58–2.87 Å. V4+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.56 Å) and four longer (2.63 Å) V–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Nb2+ and one V4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Nb2+ and two equivalent V4+ atoms.},
doi = {10.17188/1355374},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}