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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-753384
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; Nb4Tl4O13; Nb-O-Tl
OSTI Identifier:
1289010
DOI:
https://doi.org/10.17188/1289010

Citation Formats

The Materials Project. Materials Data on Nb4Tl4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289010.
The Materials Project. Materials Data on Nb4Tl4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1289010
The Materials Project. 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},
author = {The 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}
}