Correlation between the lattice parameters of crystals with perovskite structure

Geguzina, G. A.; Sakhnenko, V. P.

doi:10.1134/1.1643959

Cited by 40 publications

(12 citation statements)

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“…Of the rest, ZnO is hexagonal, which has only twelve symmetry operations and so might be expected to have the lowest lattice thermal conductivity and hence highest ZT, followed by the tetragonal SnO 2 with 16 symmetry operations and cubic CdO with 48. All the structures relaxed to within 1% of their experimental lattice parameters[77][78][79][80] (ESI…”

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confidence: 90%

Assessing the limitations of transparent conducting oxides as thermoelectrics

2020

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confidence: 90%

Assessing the limitations of transparent conducting oxides as thermoelectrics

2020

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“…between the reduced cubic lattice parameters a 1 , a 2 , a 3 and a 4 of the perovskite-like compounds with the chemical formulae ABX 3 , A 0 BX 3 , AB 0 X 3 , A 0 B 0 X 3 , respectively, where A, A 0 and B, B 0 are pairs of cations with equal valences, and X is oxygen or a halogen. As shown by Geguzina & Sakhnenko (2004) the relation (4) holds for more than 50 analyzed sets of perovskites to an accuracy better than 1% (i.e. |a 1 + a 4 À a 2 À a 3 |=a i < 0.01, i = 1, 2, 3, 4).…”

Section: Unstrained Elastic Cation-anion Bonds Modelmentioning

confidence: 86%

Theory of order–disorder phase transitions of B-cations in AB′_1/2 B′′_1/2O₃ perovskites

Sakhnenko

Ter-Oganessian

2018

Acta Crystallogr Sect B

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Perovskite-like oxides AB'B''O with two different cations in the B-sublattice may experience cation order-disorder phase transitions. In many cases the degree of cation ordering can be varied by suitable synthesis conditions or subsequent sample treatment, which has a fundamental impact on the physical properties of such compounds. Therefore, understanding the mechanism of cation order-disorder phase transition and estimation of the phase transition temperature is of paramount importance for tuning of properties of such double perovskites. In this work, based on the earlier proposed cation-anion elastic bonds model, a theory of order-disorder phase transitions of B-cations in AB'B''O perovskites is presented, which allows reliable estimation of the phase transition temperatures and of the reduced lattice constants of such double perovskites.

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“…Data analyzed in Table 1 are from [25] , [51] , [53] , [54] , [55] , [56] , [57] , [58] , which contains fluorides, chlorides, and bromides with cation combinations of A 1+ B 2+ , as well as oxides with cation combinations of A 3+ B 3+ , A 1+ B 5+ , and A 2+ B 4+ . Descriptors include

–the A -site cation's ionic radii,

–the B -site cation's ionic radii, and

–the X -site anion's ionic radii.…”

Section: Datasetmentioning

confidence: 99%

Modeling of lattice parameters of cubic perovskite oxides and halides

Zhang

2021

Heliyon

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Perovskites having the chemical formulae of ABX 3 are promising candidates for various electronic, magnetic, and thermal applications. One of the important structural factors is a (the lattice constant), which represents the unit cell size. The variation in the lattice constant is a combined result of interactions between different ions, determined by valence electrons and ionic radii. The size and stability of unit cells have important influences on structural stabilities, bandgap structures, and therefore performance of materials. To obtain the lattice constant of cubic perovskites without going through experimental efforts such as synthesis and measurements, we construct a model based on Gaussian process regressions for cubic perovskite lattice constant predictions. The model utilizes the number of valence electrons as well as ionic radii of alloying elements as predictors. A total of 149 cubic perovskites containing fluorides, chlorides, and bromides with cation combinations of A 1+ B 2+ , as well as oxides with cation combinations of A 1+ B 5+ , A 2+ B 4+ , and A 3+ B 3+ are explored. The model demonstrates good performance in terms of stabilities and accuracy, and thus could be a rapid approach to estimate lattice constants.

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Correlation between the lattice parameters of crystals with perovskite structure

Cited by 40 publications

References 2 publications

Assessing the limitations of transparent conducting oxides as thermoelectrics

Assessing the limitations of transparent conducting oxides as thermoelectrics

Theory of order–disorder phase transitions of B-cations in AB′_1/2 B′′_1/2O₃ perovskites

Modeling of lattice parameters of cubic perovskite oxides and halides

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Correlation between the lattice parameters of crystals with perovskite structure

Cited by 40 publications

References 2 publications

Assessing the limitations of transparent conducting oxides as thermoelectrics

Assessing the limitations of transparent conducting oxides as thermoelectrics

Theory of order–disorder phase transitions of B-cations in AB′1/2 B′′1/2O3 perovskites

Modeling of lattice parameters of cubic perovskite oxides and halides

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Theory of order–disorder phase transitions of B-cations in AB′_1/2 B′′_1/2O₃ perovskites