Structure and properties of a quasi-one-dimensional compound BaTiS3 under pressure

Abstract

ABSTRACT We report the studies of structure and properties of a quasi-one-dimensional (quasi-1D) compound BaTiS 3 under pressure. The poly-crystalline samples are synthesized by solid-state reaction method and single-crystalline samples are produced by chemical vapor transport method. The XRD measurement under ambient pressure confirms the hexagonal structure, which consists of face-sharing octahedral TiS 6 chains along c-axis and displays a quasi-1D feature. When applying pressure, the synchrotron X-ray diffraction experiments show that the sample undergoes a phase transition from hexagonal phase to orthorhombic phase at around 10 GPa due to the zig–zag deformation of TiS 6 chains, while the quasi-1D structure is reserved. At ambient pressure, BaTiS 3 exhibits an insulating behavior with a band gap about 0.273 eV. When applying pressure, the sample undergoes a crossover from insulator to metal due to the enhancement of inter-chain electron hopping.