A new synthetic tellurium oxychloride (ZrTe2O6Cl): structural evaluation, spectroscopic (FT–IR, Raman, UV–vis) properties and thermal (TGA/DSC) behavior

Molecular geometry, intermolecular interactions, vibrational modes, electronic transitions and thermal stability for a novel tellurium oxychloride (ZrTe₂O₆Cl) were represented in this paper for the first time. A number of experimental techniques and theoretical approaches such as single-crystal X-ray diffraction, thermogravimetric/differential scanning calorimetry (TGA/DSC), vibrational (FT–IR, Raman) spectroscopy, ultraviolet-visible (UV–vis) spectroscopy and Hirshfeld surface (HS) were applied. For theoretically evaluation of ZrTe₂O₆Cl, density functional theory at B3LYP/6–311++G(2d,2p) basis set was applied. Structural analysis and HS method revealed that the title compound belongs to a space group C2/m, where reverse intermolecular interactions ([Zr–O]_crd/ltc–[Te–O]_ltc/crd) are mainly evident. The O···O contacts were found as the most pronounced interactions (38.6 % of the overall HS) in ZrTe₂O₆Cl, followed by Zr···O/O···Zr (18.4 % of the overall HS) and Te···O/O···Te (15.9 % of the overall HS). Based on the electronic (UV–vis) spectrum, ZrTe₂O₆Cl was found to absorb the most strongly in the energy region between 200 nm and 240 nm. A detailed thermal decomposition mechanism showed that the compound under investigation is stable up to 200 °C, where after its degradation proceeds as a stepwise reaction.