DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TaTlWO6 by Materials Project

Abstract

TaWTlO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.97 Å) and two longer (2.98 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one W6+ atom.more » In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one W6+, and one Tl1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1217830
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; TaTlWO6; O-Ta-Tl-W
OSTI Identifier:
1710794
DOI:
https://doi.org/10.17188/1710794

Citation Formats

The Materials Project. Materials Data on TaTlWO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710794.
The Materials Project. Materials Data on TaTlWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1710794
The Materials Project. 2020. "Materials Data on TaTlWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1710794. https://www.osti.gov/servlets/purl/1710794. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1710794,
title = {Materials Data on TaTlWO6 by Materials Project},
author = {The Materials Project},
abstractNote = {TaWTlO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ta–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.97 Å) and two longer (2.98 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one W6+, and one Tl1+ atom.},
doi = {10.17188/1710794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}