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Title: Materials Data on AlTlO3 by Materials Project

Abstract

TlAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.22–2.72 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is four shorter (1.94 Å) and two longer (1.98 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Al3+ atoms to form distorted corner-sharing OAl2Tl2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tl3+ and two equivalent Al3+ atoms.

Publication Date:
Other Number(s):
mp-768539
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; AlTlO3; Al-O-Tl
OSTI Identifier:
1298454
DOI:
10.17188/1298454

Citation Formats

The Materials Project. Materials Data on AlTlO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298454.
The Materials Project. Materials Data on AlTlO3 by Materials Project. United States. doi:10.17188/1298454.
The Materials Project. 2020. "Materials Data on AlTlO3 by Materials Project". United States. doi:10.17188/1298454. https://www.osti.gov/servlets/purl/1298454. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1298454,
title = {Materials Data on AlTlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.22–2.72 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is four shorter (1.94 Å) and two longer (1.98 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Al3+ atoms to form distorted corner-sharing OAl2Tl2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tl3+ and two equivalent Al3+ atoms.},
doi = {10.17188/1298454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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