U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaNbO5 by Materials Project
Abstract
NbTaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Ta–O bond distances ranging from 1.84–1.88 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom.
- Publication Date:
- Other Number(s):
- mp-756127
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Nb-O-Ta; TaNbO5; crystal structure
- OSTI Identifier:
- 1290356
- DOI:
- https://doi.org/10.17188/1290356
Citation Formats
Materials Data on TaNbO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290356.
Materials Data on TaNbO5 by Materials Project. United States. doi:https://doi.org/10.17188/1290356
2020.
"Materials Data on TaNbO5 by Materials Project". United States. doi:https://doi.org/10.17188/1290356. https://www.osti.gov/servlets/purl/1290356. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290356,
title = {Materials Data on TaNbO5 by Materials Project},
abstractNote = {NbTaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Ta–O bond distances ranging from 1.84–1.88 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Nb5+ atom.},
doi = {10.17188/1290356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}