Experimental and theoretical study of the electronic structure and optical spectral features of PbIn₆Te₁₀

Abstract

Laying of InTe4 tetrahedra in the structure of the compound PbIn6Te10.

Phase Equilibria and Thermoelectric Properties in the Pb–Ga–Te System in the Vicinity of the PbGa6Te10 Phase

“…Many complex intermetallic phases crystalize in an atomic arrangement described as a close packing of tetrahedra. − A great number of recent works show that the structural principle of close packing of tetrahedra is also very common for Te 2– , Se 2– , and other anions. − Based on a formally ionic description of these solids, it can be assumed that the anions create a well-arranged partial structure with a cubic or pseudocubic symmetry similar to the topology of the β-manganese structure …”

“…The question about the real crystal structure of PbGa 6 Te 10 is still open. In the available literature on MTr 6 Te 10 compounds, no information is given about polymorphic phase transitions in such compounds. − ,,,− …”

Theoretical Evaluation on Terahertz Source Generators from Ternary Metal Chalcogenides of PbM6Te10 (M = Ga, In)

“…For the PIT compound, the experimental crystal structure shows that there are nine distorted octahedral holes and are partly occupied by Pb atoms, that is, each hole occupied by only 2/3 Pb atom in a unit cell ( Z = 6). , In fact, there are six Pb atoms (9 × 2/3 = 6) in a unit cell ( Z = 6). The optimized structure constructed by 6 Pb, 36 In, and 60 Te atoms with hexagonal symmetry was used for the calculations of optical properties, as shown in Figure . The optimized and experimental structure parameters are listed in Tables S1 and S2 of Supporting Information for PGT and PIT crystals.…”

Investigation of the anisotropic thermal expansion of PbIn6Te10 crystal by high temperature x-ray diffraction measurements

“…Compared with phosphorus, sulfur, and selenide crystals, telluride crystals have lower phonon energy and a wider transmission range in long wave bands [8]. Ternary telluride PbIn 6 Te 10 (PIT) is a novel nonlinear optical material with a wide infrared transmission range (1.3 ~31 μm) [9], belonging to the trigonal system with space group R32 [10,11]. Theoretically, PbIn 6 Te 10 is derived from the binary telluride In 7 Te 10 , in which Te atoms surround In atoms forming a tetrahedral structure with Pb atoms replacing part of In atoms and occupying 2/3 of the Tetrahedral interstice [12].…”

“…More than a decade later, in 2011, Russian researcher Avanesov investigated ternary telluride and after attempting to grow high-quality In 7 Te 10 and failing under conditions where the only structural properties were known, he focused on growing ternary PbIn 6 Te 10 [14]. High-quality single crystal with a size of f12 mm × 30 mm was grown by Czech researcher Reshak in 2016 [10]. However, it is still challenging to obtain high-quality, crack-free, and large-size single crystals.…”