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Title: Materials Data on Nb2Tl2O7 by Materials Project

Abstract

Nb2Tl2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent TlO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. All Nb–O bond lengths are 2.02 Å. Tl2+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with six equivalent TlO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are two shorter (2.33 Å) and six longer (2.78 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Tl2+ atoms. In the second O2- site, O2- is bonded to four equivalent Tl2+ atoms to form corner-sharing OTl4 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-33658
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nb2Tl2O7; Nb-O-Tl
OSTI Identifier:
1206639
DOI:
10.17188/1206639

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb2Tl2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206639.
Persson, Kristin, & Project, Materials. Materials Data on Nb2Tl2O7 by Materials Project. United States. doi:10.17188/1206639.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb2Tl2O7 by Materials Project". United States. doi:10.17188/1206639. https://www.osti.gov/servlets/purl/1206639. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206639,
title = {Materials Data on Nb2Tl2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nb2Tl2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent TlO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. All Nb–O bond lengths are 2.02 Å. Tl2+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with six equivalent TlO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are two shorter (2.33 Å) and six longer (2.78 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Tl2+ atoms. In the second O2- site, O2- is bonded to four equivalent Tl2+ atoms to form corner-sharing OTl4 tetrahedra.},
doi = {10.17188/1206639},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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