A Detailed Investigation of the Short- and Long-Range Structure of ZrTe₅ via Temperature-dependent Rietveld Refinement and PDF Studies

Zirconium pentatelluride (ZrTe₅) has been investigated heavily for its anomalous transport properties, with transition temperatures of ~60 K and ~150 K. The origin of the anomalies observed in its resistivity curve has been hotly debated in the literature. To provide further insight into this complex system, a thorough temperature-dependent structural study was conducted with high resolution datasets collected from the National Synchrotron Light Source II at Brookhaven National Laboratory (NSLS-II, BNL). This exhaustive structural investigation at various temperatures shows subtle structural changes consistent to the anomaly temperatures reported in literature. Both Rietveld refinements of in-situ powder X-ray diffraction (PXRD) and pair distribution function (PDF) fittings shed light on intricate changes in the short- and long-range of the crystal structure and the interesting physics associated with ZrTe₅. The results of these refinements will be discussed in detail to relate effects of temperature on the crystal structure, electronic structure, and physical properties.