Transport Properties of Aliovalent Substitution Solid Solutions of the System (1-x)PbF2-xYF3-SnF2

Pogorenko, Yu. V.; Pshenychnyi, Roman; Луцык, В. И.; Омельчук, А. А.

doi:10.1088/1757-899x/175/1/012039

Cited by 6 publications

(4 citation statements)

References 5 publications

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“…Doped with trivalent REE cations, YF 3 is also applicable as an optical filter in 157-nm photolithography [ 9 ]. Another emerging field of application is solid-state fluoride batteries, resulting from the very high conductivity of fluoride anions [ 10 , 11 , 12 , 13 , 14 ]. HoF 3 is interesting for magnetic high-field applications as, e.g., a contrast agent, due to the very high magnetic moment of holmium [ 15 , 16 ].…”

Section: Introductionmentioning

confidence: 99%

First Principle Surface Analysis of YF3 and Isostructural HoF3

2022

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The trifluorides of the two high field strength elements yttrium and holmium are studied by periodic density functional theory. As a lanthanide, holmium also belongs to the group of rare earth elements (REE). Due to their equivalent geochemical behavior, both elements form a geochemical twin pair and consequently, yttrium is generally associated with the REE as REE+Y. Interestingly, it has been found that DFT/DFT+U describe bulk HoF3 best, when the 4f-electrons are excluded from the valence region. An extensive surface stability analysis of YF3 (PBE) and HoF3 (PBE+Ud/3 eV/4f-in-core) using two-dimensional surface models (slabs) is performed. All seven low-lying Miller indices surfaces are considered with all possible stoichiometric or substoichiometric terminations with a maximal fluorine-deficit of two. This leads to a scope of 24 terminations per compound. The resulting Wulff plots consists of seven surfaces with 5–26% abundance for YF3 and six surfaces with 6–34% for HoF3. The stoichiometric (010) surface is dominating in both compounds. However, subtle differences have been found between these two geochemical twins.

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Section: Introductionmentioning

confidence: 99%

First Principle Surface Analysis of YF3 and Isostructural HoF3

2022

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“…The prototype structure for most REE+Y fluorides is β‐

{YF}_{3}

, an interesting host material for laser applications due to its huge absorption‐free window 9‐15 . Moreover, by its extraordinary high F

^{-}

conductivity, it is a promising candidate for the upcoming field of solid state fluoride batteries 16‐20 . In nature, β‐

{YF}_{3}

is found as the mineral waimirite‐(Y) 9 .…”

Section: Introductionmentioning

confidence: 99%

Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles

et al. 2023

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The surfaces of waimirite β-YF 3 have been studied for their fluorine and chlorine versus water affinity. Bonding patterns of HF, HCl, and H 2 O chemically adsorbed onto surfaces of ( 010), ( 100), (011), and (101) have been quantified by density functional theory applying energy decomposition analysis. We found that the adsorption of H 2 O is dominated by about 65% of electrostatics, which causes a low surface sensitivity and weak interactions. On the contrary, the adsorptions of HF and HCl are driven by strong hydrogen bonds resulting in a highly surface-dependent ratio of 30-60% electrostatic versus orbital contribution. Among the stoichiometric surfaces, the shortest and strongest hydrogen bonds and consequently most covalent bonding patterns are found within YF 3 ÁHCl. However, when including the preparation energy, each surface favors the adsorption of HF over HCl, which reproduces the higher affinity of yttrium towards fluoride over chloride, previously known for solutions, also for the solid state.

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“…The solid solutions containing 10.0-15.0 mol.% LnF 3 have a maximum conductivity. 20,21 The substitution of a part of the lead ions by potassium ions contributes to increase in electrical conductivity relative to β-PbSnF 4 . The samples of the composition K 0.10 Pb 0.90 SnF 3.90 has the highest conductivity and the lowest conductivity activation energy in the high-temperature region (σ 573 = 0.13 S cm -1 ).…”

Section: Introductionmentioning

confidence: 99%

“…The samples of the composition K 0.10 Pb 0.90 SnF 3.90 has the highest conductivity and the lowest conductivity activation energy in the high-temperature region (σ 573 = 0.13 S cm -1 ). 22 Despite the large body of accumulated experimental data on the effect of aliovalent substituents, including potassium ions, on the conduction properties of PbSnF 4 -based complex fluorides, [15][16][17][18][19][20][21][22] the effect of the different degree of substitution of a part of the Pb 2+ or Sn 2+ ions by potassium ions on the properties of the fluoride ion conducting phases in the KF-PbF 2 -SnF 2 system has not been unambiguously established. The effect of aliovalent substitution on the conductivity of complex lead and tin fluorides with nonstoichiometric ratio is studied scantily.…”

Section: Introductionmentioning

confidence: 99%

Fluoride ion conductivity of solid solutions KxPb0.86-xSn1.14F4-x

Pohorenko

Pshenychnyi

Pavlenko

et al. 2021

JSCS

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The electrical conductivity of solid solutions with tetragonal syngony formed in 0.86(xKF - (1-x)PbF2) - 1.14SnF2 systems has been studied by 19F NMR and impedance spectroscopy. It was found that the Pb0.86Sn1.14F4 phase is characterized by better values of fluoride-ion conductivity than the ?-PbSnF4 compound. It was found that the substitution of Pb2+ ions by K+ up to ? = 0.07 in the structure of Pb0.86Sn1.14F4 contributes to increase in electrical conductivity by an order of magnitude relative to the original Pb0.86Sn1.14F4. The sample of the composition K0.03Pb0.83Sn1.14F3.97 has the highest electrical conductivity (?600 = 0.38 S cm-1, ?330 = 0.01 S cm-1). The fluoride anions in the synthesized samples of KxPb0.86-xSn1.14F4-x solid solutions occupy three structurally nonequivalent positions. It is shown that with increasing temperature, there is a redistribution of fluorine anions between positions in the anion lattice, which results in an increase in the concentration of highly mobile fluoride ions, which determine the electrical conductivity of samples.

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Transport Properties of Aliovalent Substitution Solid Solutions of the System (1-x)PbF_2-xYF₃-SnF₂

Cited by 6 publications

References 5 publications

First Principle Surface Analysis of YF3 and Isostructural HoF3

First Principle Surface Analysis of YF3 and Isostructural HoF3

Chemical bonding of HF, HCl, and H2O onto YF3 surfaces: Quantification by first principles

Fluoride ion conductivity of solid solutions KxPb0.86-xSn1.14F4-x

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