U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbCrO4 by Materials Project
Abstract
CrNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent CrO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Nb5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Cr3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-771686
- 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; NbCrO4; Cr-Nb-O
- OSTI Identifier:
- 1300766
- DOI:
- https://doi.org/10.17188/1300766
Citation Formats
The Materials Project. Materials Data on NbCrO4 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1300766.
The Materials Project. Materials Data on NbCrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1300766
The Materials Project. 2017.
"Materials Data on NbCrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1300766. https://www.osti.gov/servlets/purl/1300766. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1300766,
title = {Materials Data on NbCrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent CrO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Nb5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Cr3+ atoms.},
doi = {10.17188/1300766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}