Materials Data on NbTlO3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1731799
- Report Number(s):
- mp-1101462
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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