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Title: Materials Data on LaTlO3 by Materials Project

Abstract

LaTlO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.74 Å. Tl3+ is bonded to six O2- atoms to form distorted edge-sharing TlO6 octahedra. There are three shorter (2.29 Å) and three longer (2.61 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second O2- site, O2- is bonded to three equivalent La3+ and three equivalent Tl3+ atoms to form OLa3Tl3 octahedra that share corners with six equivalent OLaTl3 tetrahedra, edges with six equivalent OLa3Tl3 octahedra, and edges with three equivalent OLaTl3 tetrahedra. In the third O2- site, O2- is bonded to one La3+ and three equivalent Tl3+ atoms to form distorted OLaTl3 tetrahedra that share corners with six equivalent OLa3Tl3 octahedra, corners with six equivalent OLaTl3 tetrahedra, and edges with three equivalent OLa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 15–54°.

Authors:
Publication Date:
Other Number(s):
mp-29257
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; LaTlO3; La-O-Tl
OSTI Identifier:
1203632
DOI:
https://doi.org/10.17188/1203632

Citation Formats

The Materials Project. Materials Data on LaTlO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1203632.
The Materials Project. Materials Data on LaTlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1203632
The Materials Project. 2019. "Materials Data on LaTlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1203632. https://www.osti.gov/servlets/purl/1203632. Pub date:Thu Jun 06 00:00:00 EDT 2019
@article{osti_1203632,
title = {Materials Data on LaTlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaTlO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.74 Å. Tl3+ is bonded to six O2- atoms to form distorted edge-sharing TlO6 octahedra. There are three shorter (2.29 Å) and three longer (2.61 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second O2- site, O2- is bonded to three equivalent La3+ and three equivalent Tl3+ atoms to form OLa3Tl3 octahedra that share corners with six equivalent OLaTl3 tetrahedra, edges with six equivalent OLa3Tl3 octahedra, and edges with three equivalent OLaTl3 tetrahedra. In the third O2- site, O2- is bonded to one La3+ and three equivalent Tl3+ atoms to form distorted OLaTl3 tetrahedra that share corners with six equivalent OLa3Tl3 octahedra, corners with six equivalent OLaTl3 tetrahedra, and edges with three equivalent OLa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 15–54°.},
doi = {10.17188/1203632},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}