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Title: Materials Data on TaTiTlO5 by Materials Project

Abstract

TiTaTlO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TaO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Ta–O bond distances ranging from 1.82–2.35 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- ismore » bonded in a distorted bent 120 degrees geometry to one Ti4+, one Ta5+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+, one Ta5+, and two equivalent Tl1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1217858
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; TaTiTlO5; O-Ta-Ti-Tl
OSTI Identifier:
1751542
DOI:
https://doi.org/10.17188/1751542

Citation Formats

The Materials Project. Materials Data on TaTiTlO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751542.
The Materials Project. Materials Data on TaTiTlO5 by Materials Project. United States. doi:https://doi.org/10.17188/1751542
The Materials Project. 2020. "Materials Data on TaTiTlO5 by Materials Project". United States. doi:https://doi.org/10.17188/1751542. https://www.osti.gov/servlets/purl/1751542. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1751542,
title = {Materials Data on TaTiTlO5 by Materials Project},
author = {The Materials Project},
abstractNote = {TiTaTlO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TaO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Ta–O bond distances ranging from 1.82–2.35 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Ta5+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+, one Ta5+, and two equivalent Tl1+ atoms.},
doi = {10.17188/1751542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}