Materials Data on NbTlV2O8 by Materials Project
Abstract
NbV2TlO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–33°. There are a spread of V–O bond distances ranging from 1.65–1.80 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–3.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one V5+, and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linearmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194869
- 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; NbTlV2O8; Nb-O-Tl-V
- OSTI Identifier:
- 1733381
- DOI:
- https://doi.org/10.17188/1733381
Citation Formats
The Materials Project. Materials Data on NbTlV2O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1733381.
The Materials Project. Materials Data on NbTlV2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1733381
The Materials Project. 2020.
"Materials Data on NbTlV2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1733381. https://www.osti.gov/servlets/purl/1733381. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733381,
title = {Materials Data on NbTlV2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {NbV2TlO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–33°. There are a spread of V–O bond distances ranging from 1.65–1.80 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–3.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one V5+, and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+, one V5+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one V5+, and two equivalent Tl1+ atoms.},
doi = {10.17188/1733381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}