Very sharp diffraction peak in nonglass-forming liquid with the formation of distorted tetraclusters

Abstract Understanding the liquid structure provides information that is crucial to uncovering the nature of the glass-liquid transition. We apply an aerodynamic levitation technique and high-energy X-rays to liquid (l)-Er₂O₃ to discover its structure. The sample densities are measured by electrostatic levitation at the International Space Station. Liquid Er₂O₃ displays a very sharp diffraction peak (principal peak). Applying a combined reverse Monte Carlo – molecular dynamics approach, the simulations produce an Er–O coordination number of 6.1, which is comparable to that of another nonglass-forming liquid, l-ZrO₂. The atomic structure of l-Er₂O₃ comprises distorted OEr₄ tetraclusters in nearly linear arrangements, as manifested by a prominent peak observed at ~180° in the Er–O–Er bond angle distribution. This structural feature gives rise to long periodicity corresponding to the sharp principal peak in the X-ray diffraction data. A persistent homology analysis suggests that l-Er₂O₃ is homologically similar to the crystalline phase. Moreover, electronic structure calculations show that l-Er₂O₃ has a modest band gap of 0.6 eV that is significantly reduced from the crystalline phase due to the tetracluster distortions. The estimated viscosity is very low above the melting point for l-ZrO₂, and the material can be described as an extremely fragile liquid.