skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Nb2CuO6 by Materials Project

Abstract

CuNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Nb–O bond distances ranging from 1.81–2.32 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one Cu2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4643
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; Nb2CuO6; Cu-Nb-O
OSTI Identifier:
1208307
DOI:
10.17188/1208307

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb2CuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208307.
Persson, Kristin, & Project, Materials. Materials Data on Nb2CuO6 by Materials Project. United States. doi:10.17188/1208307.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb2CuO6 by Materials Project". United States. doi:10.17188/1208307. https://www.osti.gov/servlets/purl/1208307. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1208307,
title = {Materials Data on Nb2CuO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Nb–O bond distances ranging from 1.81–2.32 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one Cu2+ atom.},
doi = {10.17188/1208307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: