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Title: Materials Data on TlGaO3 by Materials Project

Abstract

TlGaO3 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 2.24–2.84 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.01 Å) and two longer (2.07 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OTl2Ga2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tl3+ and two equivalent Ga3+ atoms.

Publication Date:
Other Number(s):
mp-756909
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; TlGaO3; Ga-O-Tl
OSTI Identifier:
1290658
DOI:
https://doi.org/10.17188/1290658

Citation Formats

The Materials Project. Materials Data on TlGaO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290658.
The Materials Project. Materials Data on TlGaO3 by Materials Project. United States. doi:https://doi.org/10.17188/1290658
The Materials Project. 2020. "Materials Data on TlGaO3 by Materials Project". United States. doi:https://doi.org/10.17188/1290658. https://www.osti.gov/servlets/purl/1290658. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290658,
title = {Materials Data on TlGaO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlGaO3 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 2.24–2.84 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.01 Å) and two longer (2.07 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OTl2Ga2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tl3+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1290658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}