Modulated Linear Tellurium Chains in BaScTe: Synthesis, Crystal Structure, Optical and Resistivity Studies, and Electronic Structure.

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ID: 91229
2020
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Abstract
A new ternary telluride, BaScTe, 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 BaScTe crystallizes with two formula units in the hexagonal space group -6/ with unit cell dimensions of = = 10.1190(5) Å and = 6.8336(3) Å. The asymmetric unit of the subcell structure consists of four crystallographically independent sites: Ba1 (site symmetry: 2), Sc1 (-3.), Te1 (2), and Te2 (3.2). Its structure is made up of chains of [ScTe] that are separated by Ba 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 BaScTe is incommensurate and was solved in the hexagonal superspace group -6(00γ)0 with = 10.1188(3) Å and = 6.8332(3) Å and a modulation vector of = 0.3718(2)*. 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 BaScTe 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 BaScTe shows semiconducting behavior corroborating the optical studies, while density functional theory calculations report a pseudo band gap of 1.3 eV.
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ishtiyak2020modulatedinorganic Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Ishtiyak, Mohd;Panigrahi, Gopabandhu;Jana, Subhendu;Prakash, Jai;Mesbah, Adel;Malliakas, Christos D;Lebègue, Sébastien;Ibers, James A;
Journal Inorganic chemistry
Year 2020
DOI
10.1021/acs.inorgchem.9b03319
URL
Keywords
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