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Title: Materials Data on TaTlO3 by Materials Project

Abstract

TlTaO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.90 Å. In the second Tl1+ site,more » Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.79 Å) and two longer (2.81 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-676262
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; TaTlO3; O-Ta-Tl
OSTI Identifier:
1282981
DOI:
https://doi.org/10.17188/1282981

Citation Formats

The Materials Project. Materials Data on TaTlO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282981.
The Materials Project. Materials Data on TaTlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1282981
The Materials Project. 2020. "Materials Data on TaTlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1282981. https://www.osti.gov/servlets/purl/1282981. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282981,
title = {Materials Data on TaTlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlTaO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.90 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.79 Å) and two longer (2.81 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms.},
doi = {10.17188/1282981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}