U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb4Tl4O13 by Materials Project
Abstract
Nb4Tl4O13 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent TlO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 38°. All Nb–O bond lengths are 2.02 Å. Tl+1.50+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with three equivalent TlO7 hexagonal pyramids, and edges with six equivalent NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.37–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Tl+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Tl+1.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Tl+1.50+ atoms.
- Publication Date:
- Other Number(s):
- mp-753384
- 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-Tl; Nb4Tl4O13; crystal structure
- OSTI Identifier:
- 1289010
- DOI:
- https://doi.org/10.17188/1289010
Citation Formats
Materials Data on Nb4Tl4O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289010.
Materials Data on Nb4Tl4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1289010
2020.
"Materials Data on Nb4Tl4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1289010. https://www.osti.gov/servlets/purl/1289010. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289010,
title = {Materials Data on Nb4Tl4O13 by Materials Project},
abstractNote = {Nb4Tl4O13 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent TlO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 38°. All Nb–O bond lengths are 2.02 Å. Tl+1.50+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with three equivalent TlO7 hexagonal pyramids, and edges with six equivalent NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.37–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Tl+1.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Tl+1.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Tl+1.50+ atoms.},
doi = {10.17188/1289010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}