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Title: Materials Data on Nb2CoO6 by Materials Project

Abstract

CoNb2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five equivalent CoO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with six equivalent CoO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Nb–O bond distances ranging from 1.98–2.09 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight NbO6 octahedra,more » an edgeedge with one NbO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699370
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; Nb2CoO6; Co-Nb-O
OSTI Identifier:
1285483
DOI:
10.17188/1285483

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb2CoO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285483.
Persson, Kristin, & Project, Materials. Materials Data on Nb2CoO6 by Materials Project. United States. doi:10.17188/1285483.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb2CoO6 by Materials Project". United States. doi:10.17188/1285483. https://www.osti.gov/servlets/purl/1285483. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285483,
title = {Materials Data on Nb2CoO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CoNb2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five equivalent CoO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with six equivalent CoO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Nb–O bond distances ranging from 1.98–2.09 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight NbO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms.},
doi = {10.17188/1285483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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