Abstract
A new alkaline-earth and Gd3+ borate, Ba5Gd3(BO3)6F, has been successfully grown through a high-temperature solution method employing a BaF2-NaF-B2O3 flux. This compound crystallizes in the monoclinic space group P21/c with lattice parameters of a = 13.679(4) Å, b = 8.694(3) Å, c = 7.664(2) Å, β = 99.116(7)°, V = 899.9(5) Å3, and Z = 1. Its three-dimensional structure consists of the [Ba/GdO] polyhedra and [FBa4Gd2] octahedra layers. Magnetic analysis reveals that Ba5Gd3(BO3)6F exhibits a magnetocaloric effect with a maximum −ΔSm of 29.86 J kg–1 K–1 at 3 K and 9 T. Additionally, the thermal stability, along with infrared (IR) and ultraviolet–visible–near-infrared (UV–Vis–NIR) diffuse reflectance spectra, were thoroughly examined. First-principles calculations further explored the electronic band structure and densities of states.
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