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Title: Materials Data on Nb2Se3 by Materials Project

Abstract

Nb2Se3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.53–2.77 Å. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Nb–Se bond distances ranging from 2.58–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.

Publication Date:
Other Number(s):
mp-2330
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; Nb2Se3; Nb-Se
OSTI Identifier:
1199406
DOI:
https://doi.org/10.17188/1199406

Citation Formats

The Materials Project. Materials Data on Nb2Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199406.
The Materials Project. Materials Data on Nb2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1199406
The Materials Project. 2020. "Materials Data on Nb2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1199406. https://www.osti.gov/servlets/purl/1199406. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199406,
title = {Materials Data on Nb2Se3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2Se3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.53–2.77 Å. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Nb–Se bond distances ranging from 2.58–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.},
doi = {10.17188/1199406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}