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Title: Materials Data on Nb2Ni2O9 by Materials Project

Abstract

Nb2Ni2O9 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NiO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.98 Å) and three longer (2.10 Å) Nb–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with three equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.

Publication Date:
Other Number(s):
mvc-11650
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; Nb2Ni2O9; Nb-Ni-O
OSTI Identifier:
1318284
DOI:
https://doi.org/10.17188/1318284

Citation Formats

The Materials Project. Materials Data on Nb2Ni2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318284.
The Materials Project. Materials Data on Nb2Ni2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1318284
The Materials Project. 2020. "Materials Data on Nb2Ni2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1318284. https://www.osti.gov/servlets/purl/1318284. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318284,
title = {Materials Data on Nb2Ni2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2Ni2O9 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NiO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.98 Å) and three longer (2.10 Å) Nb–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with three equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1318284},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}