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Title: Materials Data on Nb2NiO6 by Materials Project

Abstract

NiNb2O6 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 in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.12 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.38 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted edge-sharing NbO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.99–2.20 Å. Ni2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.93 Å) and two longer (2.07 Å) Ni–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Ni2+, and one O2- atom. The O–O bond length ismore » 1.39 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-690575
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; Nb2NiO6; Nb-Ni-O
OSTI Identifier:
1284544
DOI:
10.17188/1284544

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb2NiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284544.
Persson, Kristin, & Project, Materials. Materials Data on Nb2NiO6 by Materials Project. United States. doi:10.17188/1284544.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb2NiO6 by Materials Project". United States. doi:10.17188/1284544. https://www.osti.gov/servlets/purl/1284544. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284544,
title = {Materials Data on Nb2NiO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NiNb2O6 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 in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.12 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.38 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted edge-sharing NbO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.99–2.20 Å. Ni2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.93 Å) and two longer (2.07 Å) Ni–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Ni2+, and one O2- atom. The O–O bond length is 1.39 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one O2- atom.},
doi = {10.17188/1284544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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