Modulated Linear Tellurium Chains in Ba 3 ScTe 5 : Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure

Autor: Gopabandhu Panigrahi, Mohd Ishtiyak, Adel Mesbah, Sébastien Lebègue, Christos D. Malliakas, Subhendu Jana, Jai Prakash, James A. Ibers
Přispěvatelé: Indian Institute of Technology [Hyderabad] (IIT Hyderabad), Interfaces de Matériaux en Evolution (LIME), Institut de Chimie Séparative de Marcoule (ICSM - UMR 5257), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Northwestern University [Evanston], Laboratoire de Physique et Chimie Théoriques (LPCT), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)
Jazyk: angličtina
Rok vydání: 2020
Předmět:
Zdroj: Inorganic Chemistry
Inorganic Chemistry, 2020, 59 (4), pp.2434-2442. ⟨10.1021/acs.inorgchem.9b03319⟩
Inorganic Chemistry, American Chemical Society, 2020, 59 (4), pp.2434-2442. ⟨10.1021/acs.inorgchem.9b03319⟩
ISSN: 0020-1669
1520-510X
Popis: A new ternary telluride, Ba3ScTe5, with a pseudo-one-dimensional structure, was synthesized at 1173 K by standard solid-state methods. A single-crystal X-ray diffraction study at 100(2) K shows the structure to be modulated. The structure of the subcell of Ba3ScTe5 crystallizes with two formula units in the hexagonal space group D6h3-P63/mcm with unit cell dimensions of a = b = 10.1190(5) A and c = 6.8336(3) A. The asymmetric unit of the subcell structure consists of four crystallographically independent sites: Ba1 (site symmetry: m2m), Sc1 (-3.m), Te1 (m2m), and Te2 (3.2). Its structure is made up of chains of ∞1[ScTe33-] that are separated by Ba2+ cations. The Sc atoms are bonded to six Te1 atoms that form a slightly distorted octahedral geometry. The structure of the subcell also contains linear infinite chains of Te2 with intermediate Te···Te interactions. The superstructure of Ba3ScTe5 is incommensurate and was solved in the hexagonal superspace group P-6(00γ)0 with a = 10.1188(3) A and c = 6.8332(3) A and a modulation vector of q = 0.3718(2)c*. The arrangement and coordination geometries of the atoms in the superstructure are very similar to those in the substructure. However, the main difference is that the infinite chains of Te atoms in the superstructure are distorted owing to the formation of long- and short-bonded pairs of Te atoms. The presence of these chains with intermediate Te···Te interactions makes assignment of the formal oxidation states arbitrary. The optical absorption study of a polycrystalline sample of Ba3ScTe5 that was synthesized by the stoichiometric reaction of elements at 1173 K reveals a direct band gap of 1.1(2) eV. The temperature-dependent resistivity study of polycrystalline Ba3ScTe5 shows semiconducting behavior corroborating the optical studies, while density functional theory calculations report a pseudo band gap of 1.3 eV.
Databáze: OpenAIRE
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