Shedding Light on the Intrinsic Characteristics of 3D Distorted Fluorite-Type Zirconium Tellurite Single Crystals.

Abstract

Transition-metal tellurites have motivated growing research interest in both fundamental and applied chemistry, and the corresponding single crystals could serve as rich and fascinating platforms to regulate, explore, and elucidate the intrinsic characteristics of different structures from 0D to 3D architectures. In this context, a zirconium tellurite (namely, ZrTe3O8) single crystal featuring a 3D distorted fluorite-type structure with a size of 35 × 32 × 21 mm3 was successfully harvested by the top-seeded solution growth (TSSG) technique. The X-ray diffraction rocking curve reflects that the crystallinity of the as-grown ZrTe3O8 crystal is quite perfect with a small full-width at half-maximum (fwhm) value (∼39 arcsec). The temperature dependence of the thermophysical properties of the ZrTe3O8 single crystal has been systematically analyzed. The ZrTe3O8 single crystal exhibits a wide transparency window, as the UV and IR absorption cutoff edges are respectively 278 and 7788 nm. The refractive indices over the region from the visible to the near-IR have been determined and manifested relatively large values of 2.0889-2.0370 over a wavelength range of 632.8-1553 nm. Furthermore, the fundamental physical characteristics of the ZrTe3O8 single crystal associated with its distinctive 3D framework structure have been evaluated with density functional theory (DFT) calculations.