Chalcogen dependent metal vacancies and disorder in Ba2Ln1−Mn2−S5 and Ba2−Ln1−Mn2−Se5 (Ln = Pr, Nd, and Gd) structures

Panigrahi, Gopabandhu; Jana, Subhendu; Ishtiyak, Mohd; Tripathy, B.; Malladi, Sairam K.; Niranjan, Manish K.; Prakash, Jai

doi:10.1016/j.jallcom.2021.163607

Cited by 4 publications

(4 citation statements)

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“…The bandgap of the sample be compared with previously reported reddish-brown powder of BaZrS 3 (1.83 eV), 64 crimson-red powder of β-SrZrS 3 (2.05 eV), 64 and polycrystalline dark red Ba 1.88 Gd 0.56 Mn 1.95 Se 5 (1.73(2) eV). 65…”

Section: Resultsmentioning

confidence: 99%

“…The bandgap of the sample be compared with previously reported reddish-brown powder of BaZrS 3 (1.83 eV), 64 crimson-red powder of b-SrZrS 3 (2.05 eV), 64 and polycrystalline dark red Ba 1.88 Gd 0.56 Mn 1.95 Se 5 (1.73(2) eV). 65 3.5. Electronic structure and chemical bonding studies Next, we discuss the electronic structure of Ba 3 Zr 2 Cu 4 S 9 .…”

Section: Optical Bandgap Study For Polycrystalline Ba 3 Zr 2 Cu 4 S 9...mentioning

confidence: 99%

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Ba₃Zr₂Cu₄S₉: the first quaternary phase of the Ba–Zr–Cu–S system

et al. 2022

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Section: Resultsmentioning

confidence: 99%

Section: Optical Bandgap Study For Polycrystalline Ba 3 Zr 2 Cu 4 S 9...mentioning

confidence: 99%

Ba₃Zr₂Cu₄S₉: the first quaternary phase of the Ba–Zr–Cu–S system

et al. 2022

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“…Recently, we have made several quaternary mixed-metal chalcogenides, such as Ba 2-x Ln 1-y Mn 2-� Q 5 (Q = S, Se and Te) (Panigrahi et al, 2021(Panigrahi et al, , 2022. In these structures, the Ln atoms have an octahedral coordination environment, which could be replaced by trivalent Sc 3+ or Y 3+ .…”

Section: Introductionmentioning

confidence: 99%

Synthesis and crystal structure of Ba₂Y_0.87(1)Mn_1.71(1)Te₅

Yadav,

Prakash

2024

Acta Crystallogr C Struct Chem

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We report the structural characterization of a new quaternary telluride, Ba2Y0.87(1)Mn1.71(1)Te5, which was synthesized by the direct reaction of the elements inside a vacuum-sealed fused-silica tube. The quaternary phase is the first member of the Ba–M–Mn–Te system (M = Sc and Y). The composition and structure of the phase were elucidated using SEM–EDX (scanning electron microscopy–energy dispersive X-ray spectrometry) and single-crystal X-ray diffraction (SCXRD) studies. The title phase is nonstoichiometric and crystallizes in the monoclinic system (space group C2/m) having the refined unit-cell parameters a = 15.1466 (8), b = 4.5782 (3), c = 10.6060 (7) Å and β = 116.956 (2)°, with two formula units (Z = 2). The pseudo-two-dimensional crystal structure of Ba2Y0.87(1)Mn1.71(1)Te5 consists of distorted YTe6 octahedra and MnTe4 tetrahedra as the building blocks of the structure. The YTe6 octahedra are arranged to form infinite one-dimensional chains by sharing edges along the [010] direction. These chains are further connected to the MnTe4 tetrahedra along the c axis to create layered two-dimensional polyanionic [Y0.87(1)Mn1.71(1)Te5]4− units. The stuffing of Ba2+ cations in between the layers of [Y0.87(1)Mn1.71(1)Te5]4− anions brings the charge neutrality of the structure. Each Ba atom in the structure sits at the centre of a distorted monocapped trigonal prism-like polyhedron of seven Te atoms.

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“…Complex multinary chalcogenides demonstrate structural diversity by accommodating unique coordination requirements for specific metals. − Alkali, alkaline-earth, and transition metals generate a variety of metal–chalcogen polyhedral units that contribute to a diverse structural chemistry. − The same metal may exhibit different coordination environments in the crystal structure. For copper, a common polyhedral unit is a [Cu Q 4 ] ( Q = chalcogen) tetrahedron found in Ba 2 Cu 4 Te 5 , Ba 3 Cu 17 (Se,Te) 11 , and BaCu 2 SiS 4 . ,− [Cu Q 4 ] in combination with the [ AQ n ] ( A = alkali/alkaline-earth metal) polyhedral units can be combined in different ratios and connectivity modes often giving rise to new structure types. , Trigonal [Cu Q 3 ] units are also common in chalcogenides.…”

Section: Introductionmentioning

confidence: 99%

ABa₆Cu₃₁Te₂₂ (A = K, Rb, Cs) Featuring Polyanionic Copper–Telluride Frameworks with Ultralow Thermal Conductivity

Sarkar,

Cerasoli,

Viswanathan

et al. 2024

ACS Appl. Mater. Interfaces

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Three polyanionic tellurides, ABa 6 Cu 31 Te 22 (A = K, Rb, Cs), were synthesized in salt flux. The isostructural tellurides crystallize in a new structure type, in the cubic Pa3 space group with a Wyckoff sequence of d 10 c 2 b 1 and large unit cell volumes of over 5500 Å 3 . The structures feature a framework of [CuTe 4 ] tetrahedra and [CuTe 3 ] trigonal pyramids with disorder in the Cu sites. The polyanionic frameworks have large square antiprism and cuboctahedral voids where Ba and alkali metal cations are situated, forming [BaTe 8 ] and [ATe 12 ], respectively. The overall compositions are close to being charge balanced. The large [ATe 12] cuboctahedra allowed for significant anisotropic displacement of the A cations, as observed from both single crystal X-ray diffraction and heat capacity studies. Alkali cations rattling together with Cu atom displacement and disorder leads to the dispersion of phonons, thus softening the lattice and subsequently reducing the thermal conductivity. Evaluations of the electronic band structure revealed the occurrence of a narrow bandgap together with the presence of a flat band near the valence band maximum, giving rise to the high thermopower. The Cs and Rb analogues show a slope change in the temperature dependence of electrical resistivity around room temperature, which is typical for semimetals or degenerate semiconductors. For the as-synthesized and unoptimized materials, high values of the thermoelectric figure-of-merit of ∼0.2 were observed at 623 K.

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Chalcogen dependent metal vacancies and disorder in Ba2Ln1−Mn2−S5 and Ba2−Ln1−Mn2−Se5 (Ln = Pr, Nd, and Gd) structures

Cited by 4 publications

References 71 publications

Ba₃Zr₂Cu₄S₉: the first quaternary phase of the Ba–Zr–Cu–S system

Ba₃Zr₂Cu₄S₉: the first quaternary phase of the Ba–Zr–Cu–S system

Synthesis and crystal structure of Ba₂Y_0.87(1)Mn_1.71(1)Te₅

ABa₆Cu₃₁Te₂₂ (A = K, Rb, Cs) Featuring Polyanionic Copper–Telluride Frameworks with Ultralow Thermal Conductivity

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Chalcogen dependent metal vacancies and disorder in Ba2Ln1−Mn2−S5 and Ba2−Ln1−Mn2−Se5 (Ln = Pr, Nd, and Gd) structures

Cited by 4 publications

References 71 publications

Ba3Zr2Cu4S9: the first quaternary phase of the Ba–Zr–Cu–S system

Ba3Zr2Cu4S9: the first quaternary phase of the Ba–Zr–Cu–S system

Synthesis and crystal structure of Ba2Y0.87(1)Mn1.71(1)Te5

ABa6Cu31Te22 (A = K, Rb, Cs) Featuring Polyanionic Copper–Telluride Frameworks with Ultralow Thermal Conductivity

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Ba₃Zr₂Cu₄S₉: the first quaternary phase of the Ba–Zr–Cu–S system

Ba₃Zr₂Cu₄S₉: the first quaternary phase of the Ba–Zr–Cu–S system

Synthesis and crystal structure of Ba₂Y_0.87(1)Mn_1.71(1)Te₅

ABa₆Cu₃₁Te₂₂ (A = K, Rb, Cs) Featuring Polyanionic Copper–Telluride Frameworks with Ultralow Thermal Conductivity