U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbTlO3 by Materials Project
Abstract
TlNbO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bondmore »
- Publication Date:
- Other Number(s):
- mp-1101462
- 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; NbTlO3; crystal structure
- OSTI Identifier:
- 1731799
- DOI:
- https://doi.org/10.17188/1731799
Citation Formats
Materials Data on NbTlO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1731799.
Materials Data on NbTlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1731799
2020.
"Materials Data on NbTlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1731799. https://www.osti.gov/servlets/purl/1731799. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1731799,
title = {Materials Data on NbTlO3 by Materials Project},
abstractNote = {TlNbO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the fourth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms.},
doi = {10.17188/1731799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}