High-Pressure X-ray Diffraction and DFT Studies on Spinel FeV<sub>2</sub>O<sub>4</sub>

oleh: Josu Sánchez-Martín, Robin Turnbull, Akun Liang, Daniel Díaz-Anichtchenko, Saqib Rahman, Hajra Saqib, Mujtaba Ikram, Catalin Popescu, Plácida Rodríguez-Hernández, Alfonso Muñoz, Julio Pellicer-Porres, Daniel Errandonea

Format: Article
Diterbitkan: MDPI AG 2022-12-01

Deskripsi

We have studied the behaviour of the cubic spinel structure of FeV<sub>2</sub>O<sub>4</sub> under high-pressure by means of powder X-ray diffraction measurements and density-functional theory calculations. The sample was characterized at ambient conditions by energy-dispersive X-ray spectroscopy, Raman spectroscopy, and X-ray diffraction experiments. One of the main findings of this work is that spinel FeV<sub>2</sub>O<sub>4</sub> exhibits pressure-induced chemical decomposition into V<sub>2</sub>O<sub>3</sub> and FeO around 12 GPa. Upon pressure release, the pressure-induced chemical decomposition appears to be partially reversible. Additionally, in combination with density-functional theory calculations, we have calculated the pressure dependence of the unit-cell volumes of both the spinel and orthorhombic FeV<sub>2</sub>O<sub>4</sub> crystal structures, whose bulk moduli are <i>B</i><sub>0</sub> = 123(9) and 154(2) GPa, respectively, finding the spinel FeV<sub>2</sub>O<sub>4</sub> to exhibit the lowest bulk modulus amongst the spinel oxides. From experimental results, the same information is herein obtained for the cubic structure only. The Raman modes and elastic constants of spinel FeV<sub>2</sub>O<sub>4</sub> have also obtained the ambient conditions.