Investigation on the predictive power of tolerance factor <i>τ</i> for A-site double perovskite oxides-Reference-Cited by-同舟云学术

Investigation on the predictive power of tolerance factor τ for A-site double perovskite oxides

Published:2023 Issue:35 Volume:52 Page:12461-12469
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Albrecht Elisabeth K.¹,Karttunen Antti J.¹^ORCID

Affiliation:

1. Department of Chemistry and Materials Science, Aalto University, P.O. Box 16100, FI-00076 Aalto, Finland

Abstract

The predictive power of recently introduced new tolerance factor τ is investigated for AA′B2O6 double perovskites. Quantum chemical methods have been used to study all relevant combinations of cation ordering and tilting.

Funder

Luonnontieteiden ja Tekniikan Tutkimuksen Toimikunta

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/DT/D3DT01990J

Reference46 articles.

1. R. J. D.Tilley , Perovskites: structure-property relationships , Wiley , Chichester, West Sussex, United Kingdom , 1st edn, 2016

2. Die Gesetze der Krystallochemie

3. Formability of ABO3 perovskites

4. New tolerance factor to predict the stability of perovskite oxides and halides

5. SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates

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