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Title: Materials Data on Nb2CuO6 by Materials Project

Abstract

CuNb2O6 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–O bond distances ranging from 1.87–2.32 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Cu2+ atom. In the third O2- site, O2-more » is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204490
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; Nb2CuO6; Cu-Nb-O
OSTI Identifier:
1708290
DOI:
https://doi.org/10.17188/1708290

Citation Formats

The Materials Project. Materials Data on Nb2CuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708290.
The Materials Project. Materials Data on Nb2CuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1708290
The Materials Project. 2020. "Materials Data on Nb2CuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1708290. https://www.osti.gov/servlets/purl/1708290. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1708290,
title = {Materials Data on Nb2CuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CuNb2O6 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–O bond distances ranging from 1.87–2.32 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.30 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cu–O bond distances ranging from 1.93–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Cu2+ atom.},
doi = {10.17188/1708290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}