Prediction of lattice constant in cubic perovskites

Jiang, Lan; Guo, Jun; Liu, H.B.; Zhu, Min; Zhou, Xun; Wu, Ping; Li, C.H.

doi:10.1016/j.jpcs.2006.02.004

Cited by 282 publications

(158 citation statements)

References 11 publications

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“…Recently, several works [2][3][4][5][6] were published, which dealt with empirical modeling of the LC for the perovskite crystals. The linear relations between the value of a and several other variables (ionic radii, number of valence electrons, and electronegativity) in several different combinations were proposed and successfully tested.…”

Section: Introductionmentioning

confidence: 99%

Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I)

Brik

Kityk

2011

Journal of Physics and Chemistry of Solids

111

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Cite this article as: M.G. Brik and I.V. Kityk, Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A 2 XY 6 cubic crystals (A = K, Cs, Rb, Tl; X = tetravalent cation, Y = F, Cl, Br, I), Journal of Physics and Chemistry of Solids, doi:10.1016Solids, doi:10. /j.jpcs.2011 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting galley proof before it is published in its final citable form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

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Section: Introductionmentioning

confidence: 99%

Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I)

Brik

Kityk

2011

Journal of Physics and Chemistry of Solids

111

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“…Based on the lattice constant statistics on the 132 cubic and pseudo-cubic perovskites, an empirical relations were deduced to predict the lattice constants of possible cubic perovskite structure through the ion radius (Jiang et al 2006;Moreira and Dias 2007;Ubic 2007). Ubic (2007) suggested an improved formula: a calc = 0.06741 + 0.490523(r A + r X ) + 1.29212(r B + r X ) where r A and r B are the radii of the A and B cations, respectively, and r X is the radius of the anion.…”

Section: Discussionmentioning

confidence: 99%

“…It seems that the lattice constant (a = 3.968 Å) of the cubic perovskite of PbGeO 3 (Phase I) synthesized by Olekhnovich et al (1994) is abnormally large. From the point of view of crystal chemistry, the lattice constants of ABO 3 -type perovskites mostly depend on their Aand B-cationic radii (Jiang et al 2006;Ubic 2007); however, the lattice constant of ∼3.968 Å in the PbGeO 3 cubic perovskite is much larger than that of the SrGeO 3 cubic perovskite (3.796 Å) (Shimizu et al 1970) (Shannon 1976). Similarly at ambient conditions, the PbCrO 3 cubic perovskite (PbCrO 3 Phase I) also shows abnormally large lattice constant (4.013 Å), which transforms reversibly to another cubic perovskite (PbCrO 3 Phase II) at ∼1.6 GPa with a 9.8% volume collapse (Xiao et al 2010).…”

Section: Introductionmentioning

confidence: 99%

A new cubic perovskite in PbGeO3 at high pressures

Xiao

Zhou

Chen

et al. 2012

American Mineralogist

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A new cubic perovskite polymorph of PbGeO 3 (Phase II) was synthesized by laser heating in the diamond-anvil cell (DAC) at the pressure of 36 GPa. Fitting the Birch-Murnaghan equation of state against its observed P-V data yields a bulk modulus K 0 of 196(6) GPa and the volume V 0 of 56.70(13) Å 3 when K 0 ′ is assumed being 4. After the pressure is released, the PbGeO 3 Phase II changes gradually into an amorphous phase, which contains mainly fourfold-coordinated germanium. It indicates that the PbGeO 3 Phase II with a GeO 6 octahedron framework transforms to a GeO 4 tetrahedron network during the amorphization. The existence of PbGeO 3 cubic perovskite Phase II at high pressures indicates that the polarized character of the Pb 2+ ion induced by its 6s 2 lone pair electrons would be totally reduced in the environment of major silicate perovskites inside the lower mantle, and thus the Pb atom would substitute the Ca atom to enter the CaSiO 3 perovskite.

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“…A number of studies have previously attempted to provide empirical (or semi-empirical) expressions for the equivalent cubic unit cell parameter of perovskites by fitting experimental data for perovskite oxides and halides [19][20][21][22]. Nevertheless, our analysis differs from the previous in taking into account also anion sub-stoichiometry.…”

Section: Perovskitesmentioning

confidence: 99%

Size of oxide vacancies in fluorite and perovskite structured oxides

et al. 2014

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An analysis of the effective radii of vacancies and the stoichiometric expansion coefficient is performed on metal oxides with fluorite and perovskite structures. Using the hard sphere model with Shannon ion radii we find that the effective radius of the oxide vacancy in fluorites increases with increasing ion radius of the host cation and that it is significantly smaller than the radius of the oxide ion in all cases, from 37 % smaller for HfO 2 to 13 % smaller for ThO 2 . The perovskite structured LaGaO 3 doped with Sr or Mg or both is analyzed in some detail. The results show that the effective radius of an oxide vacancy in doped LaGaO 3 is only about 6 % smaller than the oxide ion. In spite of this the stoichiometric expansion coefficient (a kind of chemical expansion coefficient) of the similar perovskite, LaCrO 3 , is significantly smaller than the stoichiometric expansion coefficient of the fluorite structured CeO 2 . Our analysis results indicate that the smaller stoichiometric expansion coefficient of the perovskites is associated with the restraining action of the A-O sub-lattice to dimensional changes in the B-O sub-lattice and vice versa.

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Prediction of lattice constant in cubic perovskites

Cited by 282 publications

References 11 publications

Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I)

Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I)

A new cubic perovskite in PbGeO3 at high pressures

Size of oxide vacancies in fluorite and perovskite structured oxides

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