Crystal structure and transport properties of CuPdBiS3

• Published in: Journal of alloys and compounds Vol. 792; pp. 983 - 987
• Main Authors: Laufek, F., Vymazalová, A., Navrátil, J., Chareev, D.A., Plášil, J.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 05.07.2019; Elsevier BV
• Subjects: Antimony; Bismuth; Charge transport; Chemical reactions; Crystal structure; Crystals; CuPdBiS3; Deformation; Electrical resistivity; Electron mobility; Hall effect; Organic chemistry; Pyramids; Seebeck effect; Single crystals; Tetrahedra; Thermal conductivity; Transport properties; Unit cell; X-ray diffraction; X-ray diffraction; CuPdBiS3; Transport properties; Crystal structure
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2019.04.120

The CuPdBiS3 compound was synthetized from individual elements by solid-state chemical reactions and structurally characterized by single-crystal X-ray diffraction. It crystalizes in the (Bi,Sb)CuNiS3 structure-type with the P212121 space group, unit-cell parameters a = 4.8847(8), b = 7.5885(11), c = 12.8646(10), V = 476.86(11) and Z = 4. The structure of CuPdBiS3 compound forms a three-dimensional framework composed of corner-sharing [CuS4] deformed tetrahedra and [PdS4] squares. The Bi atoms form [BiS4] pyramids and fill the channels running along the a-axis. There are no short Pd-Pd, Cu-Pd or Cu-Cu interactions (<3.4 Å). Arrhenius behaviour of the electrical conductivity was observed. Considering high free carrier concertation and very low Hall mobility, charge transport is very likely realized via thermally-activated hopping processes. Despite high values of the Seebeck coefficient and rather low thermal conductivity values, the thermoelectric figure-of-merit reaches its maximal value ZT = 0.023 at 675 K only. [Display omitted] •The CuPdBiS3 phase has been synthetized using silica glass tube technique.•The crystal structure CuPdBiS3 was solved from single crystal X-ray diffraction data.•The CuPdBiS3 phase adopts the (Bi,Sb)CuNiS3 structure-type.•Semiconducting behaviour of the CuPdBiS3 phase with the estimated band gap of 1 eV was observed.