Syntheses and Crystal Structures of BaAgTbS3, BaCuGdTe3, BaCuTbTe3, BaAgTbTe3, and CsAgUTe3

Prakash, Jai; Mesbah, Adel; Beard, Jessica C.; Ibers, James A.

doi:10.1002/zaac.201500027

Cited by 28 publications

(28 citation statements)

References 34 publications

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“…The recent examples BaAgTbS 3 , BaCuGdTe 3 , BaCuTbTe 3 , BaAgTbTe 3 and CsAgUTe 3 as new members of the 1113 family underline the remarkable flexibility of the KCuZrS 3 structure type towards ion exchange. [24] Here we report on the first members of the 1113 family with cation vacancies between the layers, which can be obtained by combining the alkaline-earth metals Ba/Sr with tetravalent Zr. Furthermore we demonstrate that not only the M 3+/4+ (M = Zr, Y) or A 2+ (A = Ba, Sr) ionic radii determine structure type and symmetry, but their ratio r(A 2+ )/r(M 3+/4+ ).…”

Section: Introductionmentioning

confidence: 99%

Crystal structures of the four new quaternary copper(I)-selenides A0.5CuZrSe3 and ACuYSe3(A=Sr, Ba)

Maier

Prakash

Berthebaud

et al. 2016

Journal of Solid State Chemistry

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Crystal structures of the four new quaternary copper(I)-selenides A 0.5 CuZrSe 3 and ACuYSe 3 (A = Sr, Ba), Journal of Solid State Chemistry, http://dx.Abstract The four new quaternary copper(I)-selenides, Sr 0.5 , b = 13.940(2) , c = 10.6200(17) Å) were synthesized by high-temperature solid state reactions and their crystal structures were determined using single-crystal X-ray diffraction. A 0.5 CuZrSe 3 (A = Sr, Ba) and BaCuYSe 3 crystallize in the KCuZrS 3 structure type (Cmcm), while SrCuYSe 3 is isostructural to Eu 2 CuS 3 (Pnma). All compounds form layered structures in which the charge of the [CuZrSe 3 ]  and [CuYSe 3 ] 2 layers as well as the site occupancy of the A cations depend on the transition metal. Combining the alkaline earth metals Sr and Ba with tetravalent Zr leads to the formation of cation vacancies between the [CuZrSe 3 ]  layers and structure type as well as symmetry are determined by the ratio between the cation and transition metal ionic radii r(A 2+ )/r(M 3+/4+ ).

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Section: Introductionmentioning

confidence: 99%

Crystal structures of the four new quaternary copper(I)-selenides A0.5CuZrSe3 and ACuYSe3(A=Sr, Ba)

Maier

Prakash

Berthebaud

et al. 2016

Journal of Solid State Chemistry

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“…It is also evident that some of the predicted stable compounds have a combination of alkali and alkaline earth metals (e.g., KMgHoTe 3 ) and more than one alkali metals (e.g., KLiHfS 3 ). These chemical trends are unique to this newly discovered compounds and are absent in the experimentally known [32][33][34][35][36][37][38][39] and the previously [45] discovered AMM'Q 3 compounds.…”

Section: Design and Discovery Of New Materialsmentioning

confidence: 72%

“…The experimentally known AMM'Q 3 compounds [32][33][34][35][36][37][38][39] crystallize in seven structural prototypes (Figures 2a-2g) in four different space groups (SGs): KCuZrSe 3 (SG: Cmcm, No. 63), Eu 2 CuS 3 (SG: Pnma, No.…”

Section: Design and Discovery Of New Materialsmentioning

confidence: 99%

“…In this work, we use an ML method to explore the vast phase space spanned by a family of experimentally known quaternary chalcogenides (AMM'Q 3 ) [32][33][34][35][36][37][38][39] that possess diverse structure types and chemistry. Some of these compounds are shown to exhibit very low lattice thermal conductivity [40,41], promising thermeoelectric performance [42,43] and high photovoltaic efficiency [44].…”

Section: Introductionmentioning

confidence: 99%

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Scale-invariant Machine-learning Model Accelerates the Discovery of Quaternary Chalcogenides with Ultralow Lattice Thermal Conductivity

Pal¹,

Park²,

Yi³

et al. 2021

Preprint

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Intrinsically low lattice thermal conductivity (κ l ) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machinelearning (ML) model based on crystal graph convolutional neural network that is insensitive to volumes (i.e., scale) of the input crystal structures to discover novel quaternary chalcogenides, AMM'Q3 (A/M/M'=alkali, alkaline-earth, post-transition metals, lanthanides, Q=chalcogens). Upon screening the thermodynamic stability of ∼ 1 million compounds using the ML model iteratively and performing density functional theory (DFT) calculations for a small fraction of compounds, we discover 99 compounds that are validated to be stable in DFT. Taking several DFT-stable compounds, we calculate their κ l using phonon-Boltzmann transport equation, which reveals ultralow-κ l (< 2 Wm −1 K −1 at room-temperature) due to their soft elasticity and strong phonon anharmonicity. Our work demonstrates the high-efficiency of scale-invariant ML model in predicting novel compounds and presents experimental research opportunities with these new compounds. K.P. and C.W.P. contributed equally.

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“…About 192 quaternary chalcogenides (see Supplementary Information (SI) for a complete list) with the generic formula AMM'Q 3 have been synthesized experimentally [25][26][27][28][29][30][31][32][33] which reveal that these compounds possess rich chemistries and structure types like the perovskites and Heusler compounds. Koscielski et al [25] noted that these known AMM'Q 3 compounds contain no Q-Q bonds and the elements (A, M, M', Q) balance the charge in their crystal structures with their expected formal oxidation states, making them charge balanced.…”

Section: Introductionmentioning

confidence: 99%

Accelerated Discovery of a Large Family of Quaternary Chalcogenides with very Low Lattice Thermal Conductivity

Pal¹,

Yi²,

Shen³

et al. 2020

Preprint

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The development of efficient thermal energy management devices such as thermoelectrics, barrier coatings, and thermal data-storage disks often relies on compounds that possess very low lattice thermal conductivity (κ l ). Here, we present the computational prediction of a large family of 628 thermodynamically stable quaternary chalcogenides, AMM'Q3 (A = alkali/alkaline earth/posttransition metals; M/M' = transition metals, lanthanides; Q = chalcogens) using high-throughput density functional theory (DFT) calculations. We validate the presence of low-κ l in this family of materials by calculating κ l of several predicted stable compounds using the Peierls-Boltzmann transport equation within a first-principles DFT framework. Our analysis reveals that the low-κ l in the AMM'Q3 compounds originates from the presence of either a strong lattice anharmonicity that enhances the phonon scatterings or rattlers cations that lead to multiple scattering channels in their crystal structures. Our predictions suggest new experimental research opportunities in the synthesis and characterization of these stable, low-κ l compounds.

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Syntheses and Crystal Structures of BaAgTbS₃, BaCuGdTe₃, BaCuTbTe₃, BaAgTbTe₃, and CsAgUTe₃

Abstract: Single crystals of the new title compounds are prepared by reactions of stoichiometric amounts of the elements (1173—1273 K, 96—192 h, 70—80 wt.% yields based on Tb or Gd).

Cited by 28 publications

References 34 publications

Crystal structures of the four new quaternary copper(I)-selenides A0.5CuZrSe3 and ACuYSe3(A=Sr, Ba)

Crystal structures of the four new quaternary copper(I)-selenides A0.5CuZrSe3 and ACuYSe3(A=Sr, Ba)

Scale-invariant Machine-learning Model Accelerates the Discovery of Quaternary Chalcogenides with Ultralow Lattice Thermal Conductivity

Accelerated Discovery of a Large Family of Quaternary Chalcogenides with very Low Lattice Thermal Conductivity

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