Synthesis, structural and spectroscopic properties of orthorhombic compounds BaLnCuS3 (Ln = Pr, Sm)

Azarapin, Nikita O.; Aleksandrovsky, A.S.; Atuchin, Victor V.; Гаврилова, Т. А.; Krylov, A. S.; Мolokeev, Maxim S.; Mukherjee, Shaibal; Oreshonkov, Aleksandr S.; Андреев, О. В.

doi:10.1016/j.jallcom.2019.153134

Cited by 33 publications

(29 citation statements)

References 66 publications

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“…To separate orthorhombic space groups Cmcm and Pnma in sulfides ALnCuS3 (A = Sr, Eu, Ba) clearly, the tolerance factor t′ = [rA 2+ ] × [rCu + ] + a × [rLn 3+ ] 2 (a = −0.6, critical value of t′ = 0.28) was applied [10,70]. The experimental data on selenides ALnCuSe3 obtained here allow for checking the formula for these compounds.…”

Section: Ln-se1 Imentioning

confidence: 99%

Quaternary Selenides EuLnCuSe3: Synthesis, Structures, Properties and In Silico Studies

Grigoriev

Solovyov

Русейкина

et al. 2022

IJMS

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In this work, we report on the synthesis, in-depth crystal structure studies as well as optical and magnetic properties of newly synthesized heterometallic quaternary selenides of the Eu+2Ln+3Cu+1Se3 composition. Crystal structures of the obtained compounds were refined by the derivative difference minimization (DDM) method from the powder X-ray diffraction data. The structures are found to belong to orthorhombic space groups Pnma (structure type Ba2MnS3 for EuLaCuSe3 and structure type Eu2CuS3 for EuLnCuSe3, where Ln = Sm, Gd, Tb, Dy, Ho and Y) and Cmcm (structure type KZrCuS3 for EuLnCuSe3, where Ln = Tm, Yb and Lu). Space groups Pnma and Cmcm were delimited based on the tolerance factor t’, and vibrational spectroscopy additionally confirmed the formation of three structural types. With a decrease in the ionic radius of Ln3+ in the reported structures, the distortion of the (LnCuSe3) layers decreases, and a gradual formation of the more symmetric structure occurs in the sequence Ba2MnS3 → Eu2CuS3 → KZrCuS3. According to magnetic studies, compounds EuLnCuSe3 (Ln = Tb, Dy, Ho and Tm) each exhibit ferrimagnetic properties with transition temperatures ranging from 4.7 to 6.3 K. A negative magnetization effect is observed for compound EuHoCuSe3 at temperatures below 4.8 K. The magnetic properties of the discussed selenides and isostructural sulfides were compared. The direct optical band gaps for EuLnCuSe3, subtracted from the corresponding diffuse reflectance spectra, were found to be 1.87–2.09 eV. Deviation between experimental and calculated band gaps is ascribed to lower d states of Eu2+ in the crystal field of EuLnCuSe3, while anomalous narrowing of the band gap of EuYbCuSe3 is explained by the low-lying charge-transfer state. Ab initio calculations of the crystal structures, elastic properties and phonon spectra of the reported compounds were performed.

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Section: Ln-se1 Imentioning

confidence: 99%

Quaternary Selenides EuLnCuSe3: Synthesis, Structures, Properties and In Silico Studies

Grigoriev

Solovyov

Русейкина

et al. 2022

IJMS

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“…AMM'Q 3 type compounds are similar in crystal structure. [28,[29][30][31] As the structure becomes more complex, the stability of the compounds decreases. The interatomic distances in polyhedral do not change much.…”

Section: Resultsmentioning

confidence: 99%

“…But such an enthalpy of melting is comparable to the enthalpy of melting of BaPrCuS 3 ΔH m = 86.6 kJ/mol. [29] Apparently, the stability of the compound and the thermal effect is directly related to the radius of the rare earth element. So BaLaCuS 3 has a congruent melting type and a melting enthalpy of 19.80 kJ/mol.…”

Section: Resultsmentioning

confidence: 99%

“…The high-frequency part of BaScCuS 3 vibrational spectra is related mainly to the different types of sulfur vibrations in CuS 4 tetrahedra, including stretching and bending vibrations of CuS 4 as a whole. [29,34] Raman peaks at 118 and 99 cm À 1 are related to a copper translation and the weak band at 90 cm À 1 is a displacement of barium atoms. Two strong high intensity lines at 68 and 76 cm À 1 are movements of structural layers of BaScCuS 3 .…”

Section: Resultsmentioning

confidence: 99%

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Evolution of Structural, Thermal, Optical, and Vibrational Properties of Sc₂S₃, ScCuS₂, and BaScCuS₃ Semiconductors

et al. 2021

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In the present work, we report on the synthesis of Sc 2 S 3 , ScCuS 2 and BaScCuS 3 powders using a method based on oxides sulfidation and modification of their properties. The crystal structures and morphology of samples are verified by XRD and SEM techniques. Thermal stability has been studied by DTA which has revealed that Sc 2 S 3 decomposes to ScS through melting at 1877 K. ScCuS 2 and BaScCuS 3 melt incongruently at temperatures of 1618 K and 1535 K, respectively. The electronic structure calculations show that the investigated compounds are semiconductors with indirect band gap (E g ). According to the diffuse reflection spectroscopy, Sc 2 S 3 , ScCuS 2 and BaScCuS 3 are wide-bandgap semiconductors featured the E g values of 2.53 eV, 2.05 eV and 2.06 eV, respectively. The band gap decreases with the introduction of copper (I) and barium cations into the crystal structure of the compounds. Variation of local structure has been verified by Raman and infrared spectroscopy. The calculated vibrational modes of ScCuS 2 correspond to CuS 4 and ScÀ S layer vibrations, even though ScS 6 octahedra-like structural units can be found in the structure.

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“…Обычно такое мерой является толеранс-фактор -показатель стабильности и искажения кристаллических структур [7]. Первоначально он использовался только для описания структуры перовскита [8], но теперь, например, факторы толерантности также используются для ильменита [9], гранатов [10], пирохлоров [11] и халькогенидов с общей формулой ABCX 3 [12].…”

Section: Introductionunclassified

Толеранс-Фактор Для Соединений Класса Хантитов

Молокеев¹,

Кузнецов²

2020

Физика Твердого Тела

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An analysis was made of 85 compounds with a huntite type structure RM3(BO3)4, where R = rare-earth element (Y, La - Lu), M = Al, Sc, Cr, Fe, Ga. Crystal structure analysis revealed the critical displacements of atoms at phase transition R32 ↔ P3121 and their dependence from ionic radii. As a result, the tolerance factor was derived and its threshold, below which the structure is stable in the R32 phase, and above which the structure is stable in the distorted phase P3121. The formula has been tested on over 30 compounds with the huntite type structure and gave good agreement. Therefore, it can be used with confidence to predict new compounds. At this work, the tolerance factor revealed consistent patterns in huntites that were previously unknown.

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Synthesis, structural and spectroscopic properties of orthorhombic compounds BaLnCuS3 (Ln = Pr, Sm)

Abstract: Ternary sulfides BaPrCuS3 and BaSmCuS3 are first synthesized by the sulphidation reaction of a mixture of related oxides and metal Cu in a flow of (CS2, H2S) at 1170 K. The crystal structures of BaPrCuS3 and BaSmCuS3 are obtained by Rietveld method. BaPrCuS3 crystallizes in space group

Cited by 33 publications

References 66 publications

Quaternary Selenides EuLnCuSe3: Synthesis, Structures, Properties and In Silico Studies

Quaternary Selenides EuLnCuSe3: Synthesis, Structures, Properties and In Silico Studies

Evolution of Structural, Thermal, Optical, and Vibrational Properties of Sc₂S₃, ScCuS₂, and BaScCuS₃ Semiconductors

Толеранс-Фактор Для Соединений Класса Хантитов

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Synthesis, structural and spectroscopic properties of orthorhombic compounds BaLnCuS3 (Ln = Pr, Sm)

Abstract: Ternary sulfides BaPrCuS3 and BaSmCuS3 are first synthesized by the sulphidation reaction of a mixture of related oxides and metal Cu in a flow of (CS2, H2S) at 1170 K. The crystal structures of BaPrCuS3 and BaSmCuS3 are obtained by Rietveld method. BaPrCuS3 crystallizes in space group

Cited by 33 publications

References 66 publications

Quaternary Selenides EuLnCuSe3: Synthesis, Structures, Properties and In Silico Studies

Quaternary Selenides EuLnCuSe3: Synthesis, Structures, Properties and In Silico Studies

Evolution of Structural, Thermal, Optical, and Vibrational Properties of Sc2S3, ScCuS2, and BaScCuS3 Semiconductors

Толеранс-Фактор Для Соединений Класса Хантитов

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Evolution of Structural, Thermal, Optical, and Vibrational Properties of Sc₂S₃, ScCuS₂, and BaScCuS₃ Semiconductors