Variable Temperature Crystal Structure of Cu4TiTe4

Author:

Lakshan Achintya1ORCID,Petříček Václav2ORCID,Jana Partha Pratim1ORCID

Affiliation:

1. Department of Chemistry IIT Kharagpur Kharagpur 721302 India

2. Institute of Physics of the Czech Academy of Sciences Na Slovance 1999/2 182 21 Prague 8 Czech Republic

Abstract

AbstractA variable temperature single crystal X‐ray diffraction study of the ternary compound, Cu4TiTe4 is reported between 200–400 K. The temperature dependent study indicates the compound undergoes an order‐disorder phase transition at ∼320 K. Below the transition temperature, the phase that crystallizes in the primitive cubic space group P 3 m with lattice parameter of a≈5.9 Å, transforms into the two‐fold superstructure. It is modeled as a fourfold twinned rhombohedral structure. The transition is reversible. To relate the phases, a group‐subgroup symmetry relations are established. Upon decreasing temperature, the atomic ordering is noticed in the occupationally disordered Cu‐sites of Cu4TiTe4. This characteristic structural rearrangement may have a significant impact on the electronic structure of Cu4TiTe4. Hence, the detailed structural characterization is supposed to be useful for further understanding of thermoelectric transport properties in the Cu4TiTe4.

Funder

Indian Institute of Technology Kharagpur

Publisher

Wiley

Subject

Inorganic Chemistry

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