Structural features of single crystals of LuB12 upon a transition to the cage-glass phase

Abstract

The unit-cell parameters of dodecaboride LuB₁₂, which undergoes a transition to the cage-glass phase, have been determined for the first time in the temperature range of 50–75 K by X-ray diffraction, and the single-crystal structure of this compound is established at 50 K. Nonlinear changes in the unit-cell parameters correspond to anomalies in the physical properties near the glass-transition temperature T* ~ 50–70 K. This compound has cubic symmetry at room temperature, and it is reduced to tetragonal symmetry at lower temperatures. Based on the X-ray diffraction data and relying on the physical properties of the crystals, the structure model, in which a small part (~15%) of Lu atoms are displaced from the 2a sites at the centers of the B₂₄ cuboctahedra to the 16n sites of sp. gr. I4/mmm, seems preferable.