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

Elisabeth K. Albrecht; Antti J. Karttunen

doi:10.1039/d3dt01990j

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

Elisabeth K. Albrecht
, Antti J. Karttunen^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Scientific › peer-review

38 Citations (Scopus)

89 Downloads (Pure)

Abstract

We have used a recently introduced new tolerance factor τ to create a stability map of all possible A-site double perovskite titanates AA′Ti₂O₆ and niobates AA′Nb₂O₆. The predictive power of τ is relatively good based on comparisons with available experimental data for A-site double perovskites. We carried out quantum chemical calculations on two hypothetical double perovskite compositions CsScTi₂O₆ and YRbTi₂O₆, where τ predicts high probability for their existence. In both cases, we found limits in the predictive power of the new tolerance factor for ion combinations on the A and A′ site which are very different in size. A difference in oxidation state may decrease the accuracy, as well. Overall, the A-site double perovskite stability mapping provides a starting point for the discovery of novel A-site double perovskites.

Original language	English
Pages (from-to)	12461-12469
Number of pages	9
Journal	Dalton Transactions
Volume	52
Issue number	35
Early online date	15 Aug 2023
DOIs	https://doi.org/10.1039/d3dt01990j
Publication status	Published - 21 Sept 2023
MoE publication type	A1 Journal article-refereed

Funding

We thank Dawid Stryszyk for his data mining work, the Academy of Finland for funding (grant no. 317273), and CSC – The Finnish IT Center for Science for computational resources.

Access to Document

10.1039/d3dt01990jLicence: CC BY

CHEM_Albrecht_and_Karttunen_Investigation_on_the_predictive_2023_Dalton_TransactionsFinal published version, 1.88 MBLicence: CC BY

Cite this

@article{dc7e15a9aba041c7828f048aa8100e11,

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

abstract = "We have used a recently introduced new tolerance factor τ to create a stability map of all possible A-site double perovskite titanates AA′Ti2O6 and niobates AA′Nb2O6. The predictive power of τ is relatively good based on comparisons with available experimental data for A-site double perovskites. We carried out quantum chemical calculations on two hypothetical double perovskite compositions CsScTi2O6 and YRbTi2O6, where τ predicts high probability for their existence. In both cases, we found limits in the predictive power of the new tolerance factor for ion combinations on the A and A′ site which are very different in size. A difference in oxidation state may decrease the accuracy, as well. Overall, the A-site double perovskite stability mapping provides a starting point for the discovery of novel A-site double perovskites.",

author = "Albrecht, \{Elisabeth K.\} and Karttunen, \{Antti J.\}",

note = "Funding Information: We thank Dawid Stryszyk for his data mining work, the Academy of Finland for funding (grant no. 317273), and CSC – The Finnish IT Center for Science for computational resources. Publisher Copyright: {\textcopyright} 2023 The Royal Society of Chemistry.",

year = "2023",

month = sep,

day = "21",

doi = "10.1039/d3dt01990j",

language = "English",

volume = "52",

pages = "12461--12469",

journal = "Dalton Transactions",

issn = "1477-9226",

publisher = "Royal Society of Chemistry",

number = "35",

}

TY - JOUR

T1 - Investigation on the predictive power of tolerance factor τ for A-site double perovskite oxides

AU - Albrecht, Elisabeth K.

AU - Karttunen, Antti J.

N1 - Funding Information: We thank Dawid Stryszyk for his data mining work, the Academy of Finland for funding (grant no. 317273), and CSC – The Finnish IT Center for Science for computational resources. Publisher Copyright: © 2023 The Royal Society of Chemistry.

PY - 2023/9/21

Y1 - 2023/9/21

N2 - We have used a recently introduced new tolerance factor τ to create a stability map of all possible A-site double perovskite titanates AA′Ti2O6 and niobates AA′Nb2O6. The predictive power of τ is relatively good based on comparisons with available experimental data for A-site double perovskites. We carried out quantum chemical calculations on two hypothetical double perovskite compositions CsScTi2O6 and YRbTi2O6, where τ predicts high probability for their existence. In both cases, we found limits in the predictive power of the new tolerance factor for ion combinations on the A and A′ site which are very different in size. A difference in oxidation state may decrease the accuracy, as well. Overall, the A-site double perovskite stability mapping provides a starting point for the discovery of novel A-site double perovskites.

AB - We have used a recently introduced new tolerance factor τ to create a stability map of all possible A-site double perovskite titanates AA′Ti2O6 and niobates AA′Nb2O6. The predictive power of τ is relatively good based on comparisons with available experimental data for A-site double perovskites. We carried out quantum chemical calculations on two hypothetical double perovskite compositions CsScTi2O6 and YRbTi2O6, where τ predicts high probability for their existence. In both cases, we found limits in the predictive power of the new tolerance factor for ion combinations on the A and A′ site which are very different in size. A difference in oxidation state may decrease the accuracy, as well. Overall, the A-site double perovskite stability mapping provides a starting point for the discovery of novel A-site double perovskites.

UR - https://www.scopus.com/pages/publications/85169512293

U2 - 10.1039/d3dt01990j

DO - 10.1039/d3dt01990j

M3 - Article

AN - SCOPUS:85169512293

SN - 1477-9226

VL - 52

SP - 12461

EP - 12469

JO - Dalton Transactions

JF - Dalton Transactions

IS - 35

ER -

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

Abstract

Funding

Access to Document

Other files and links

Fingerprint

ATOM-THERMOX: Atomistic Thermal Engineering of Metal Oxides (ATOM-THERMOX)

Cite this

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

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Projects

ATOM-THERMOX: Atomistic Thermal Engineering of Metal Oxides (ATOM-THERMOX)

Cite this