On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system

Travis, Will; Glover, Emily; Bronstein, Hugo; Scanlon, David O.; Palgrave, Robert G.

doi:10.1039/c5sc04845a

Cited by 897 publications

(744 citation statements)

References 48 publications

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“…The crystallographic stability of this ABX 3 structure could be estimated by the Goldschmidt tolerance factor t = (r A + r B )/ √ 2(r B + r X ) and octahedral factor μ = r B /r X where r A , r B and r X are the ionic radii of the corresponding ions [22] . Perovskite structure is likely to form when t falls in the approximate range of 0.8-1.1 and μ in the range of 0.4-0.9 [2,[23][24][25]. With these restrictions, only several inorganic cations such as Cs + or Rb + and organic cations such as methylammonium (MA + ), ethylammonium (EA + ), formamidinium (FA + ) meet the requirement as A + .…”

Section: Bulk Abx 3 Metal Halide Perovskitesmentioning

confidence: 99%

Organic–inorganic metal halide hybrids beyond perovskites

Zhou

Lin

Lee

et al. 2018

Materials Research Letters

117

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Organic-inorganic metal halide hybrids have emerged as new generation functional materials with exceptional structure and property tunability for a variety of applications. Besides the most investigated ABX 3 metal halide perovskites, a variety of hybrids consisting of a wide range of organic cations and metal halide anions have been developed and studied recently. Here, we provide an overview of these new materials possessing various crystallographic structures, including double perovskites, low dimensional hybrids, and other perovskite-related materials. We discuss their syntheses, functional properties, and optoelectronic applications. Challenges and opportunities are then laid out for these hybrid materials beyond perovskites. IMPACT STATEMENTBy choosing appropriate organic cations and metal halide anions, single crystalline ionically bonded hybrid materials can be assembled to possess various structures beyond the well-known ABX 3 perovskite. These hybrid materials exhibit exciting new properties with potential applications in a variety of areas. ARTICLE HISTORY

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Section: Bulk Abx 3 Metal Halide Perovskitesmentioning

confidence: 99%

Organic–inorganic metal halide hybrids beyond perovskites

Zhou

Lin

Lee

et al. 2018

Materials Research Letters

117

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“…Hexagonal or tetragonal structures have (t > 1) and if (t < 0.71) and the different structures are formed. [21][22][23] It is obvious from Table I that the calculated tolerance factor for BaPaO 3 is 0.99 and for BaNpO 3 is 1.00, which therefore confirm the stability of the cubic phase. The tolerance factors calculated by the ionic radii method 20 also confirm the cubic structure of these compounds.…”

Section: Structural Optimizationmentioning

confidence: 56%

Understanding Ferromagnetic Phase Stability, Electronic and Transport Properties of BaPaO3 and BaNpO3 from Ab-Initio Calculations

Khandy

Gupta

2017

Journal of Elec Materi

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An extensive study of rare-earth perovskite BaPaO 3 and BaNpO 3 has been performed by first-principles tactics based on density functional theory (DFT), because the delocalized f-electrons play an important role in the band structure formation, to reveal their impact on the overall physical and chemical properties; it has turned out to be an interesting theme. Along with critical radii and thermoelectric properties, two different theories are employed to calculate the structural properties. The DFT and empirically calculated lattice constants are in rational accord with the experimental results. The critical radius calculations show that the BaPaO 3 lattice has a smaller oxygen migration activation energy than the BaNpO 3 . In addition, we discuss the band profile and magnetic moments for these materials, which demonstrate the half-metallic ferromagnetism with a direct energy gap of 3.91 eV for BaPaO 3 and an indirect gap of 3.79 eV for BaNpO 3 . More interestingly, the integral magnetic moments are in accordance with the Slater-Pauling rule.

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“…The tolerance factor of 1.0 indicates the formation of an ideal type perovskite with a cubic crystal structure. If the values for t are between 1.0 and 0.9, perovskites with a cubic crystal structure are formed predominantly, while when the t is lower (between 0.80 and 0.89), distorted perovskite structures with orthorhombic, tetragonal, or rhombohedral crystal structures are more probable to be formed [30]. When t < 0.8 or t > 1.0, the A cation is too small or too large, respectively, for the formation of a perovskite structure [31].…”

Section: X-ray Diffraction Analysismentioning

confidence: 99%

Electrophysical properties of the multicomponent PBZT-type ceramics doped by Sn4+

et al. 2018

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In the work, the multicomponent Pb 0.75 Ba 0.25 (Zr 0.65 Ti 0.35 ) 1-a Sn a O 3 (PBZT/Sn) ceramics were obtained with various tin amounts (a from the range of 0.0 to 0.1). The densification of the PBZT/Sn ceramic samples was performed using pressureless sintering method. The effect of SnO 2 content on the crystal structure of PBZT/Sn ceramics, microstructure, DC electrical conductivity and electrophysical properties (including dielectric and ferroelectric testes), were investigated. The PBZT/Sn ceramic samples exhibit high values of dielectric permittivity at the temperature of ferro-paraelectric phase transition and show the relaxor character of phase transition. Excessive SnO 2 contents doping of the PBZT/Sn materials (already for a = 0.1) might lead to lattice stress and structure defects, which successively leads to the deterioration of ferroelectric and dielectric properties of the ceramic samples. The presented research shows that the addition of SnO 2 to the base PBZT compound (in the proper proportion) gives an additional possibility of influencing the parameters essential for practical applications, from the areas of micromechatronics and microelectronics.

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On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system

Abstract: Can new hybrid perovskites be predicted using the tolerance factor?

Cited by 897 publications

References 48 publications

Organic–inorganic metal halide hybrids beyond perovskites

Organic–inorganic metal halide hybrids beyond perovskites

Understanding Ferromagnetic Phase Stability, Electronic and Transport Properties of BaPaO3 and BaNpO3 from Ab-Initio Calculations

Electrophysical properties of the multicomponent PBZT-type ceramics doped by Sn4+

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