U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb2NiO6 by Materials Project
Abstract
NiNb2O6 is zeta iron carbide-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 two equivalent NbO6 octahedra, corners with six equivalent NiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the second 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.00 Å) and two longer (2.06 Å) Nb–O bond lengths. In the third 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 NiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1173492
- 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; Nb2NiO6; Nb-Ni-O
- OSTI Identifier:
- 1664908
- DOI:
- https://doi.org/10.17188/1664908
Citation Formats
The Materials Project. Materials Data on Nb2NiO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1664908.
The Materials Project. Materials Data on Nb2NiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1664908
The Materials Project. 2020.
"Materials Data on Nb2NiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1664908. https://www.osti.gov/servlets/purl/1664908. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1664908,
title = {Materials Data on Nb2NiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NiNb2O6 is zeta iron carbide-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 two equivalent NbO6 octahedra, corners with six equivalent NiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the second 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.00 Å) and two longer (2.06 Å) Nb–O bond lengths. In the third 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 NiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight NbO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ni–O bond distances ranging from 2.04–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ni2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Ni2+ atom.},
doi = {10.17188/1664908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}