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Instruments / Technical Area	Publication Details	Published
I15-Extreme Conditions	Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8) Daniel Díaz-Anichtchenko , Robin Turnbull , Enrico Bandiello , Simone Anzellini , Srungarpu Nagabhusan Achary , Daniel Errandonea Journal Of Materials Chemistry C 43 DOI: 10.1039/D1TC02901K Diamond Proposal Number(s): [21610] Show Abstract ▼ Abstract: The high pressure stability of α-Cu3V2O8 has been investigated via complementary high pressure synchrotron X-ray diffraction experiments and theoretical density functional theory calculations. The results of both experiment and theory are in close agreement. The main result of this work is that α-Cu3V2O8 undergoes a pressure-induced chemical decomposition into CuO and V2O5 at a modest pressure of ∼1.35 GPa according to the experimental observations, and at ∼2.45 GPa according to the calculations. The decomposition is investigated with enthalpy calculations and one of the main driving factors is the stability of the octhedral oxygen-coordination of the metal atoms in the decompositon products. Additionally, we determine the bulk modulus of α-Cu3V2O8 to be the lowest of all known vanadates, at 52(2) GPa, due to its crystal structure, and determine the corresponding isothermal compressibility tensor.	Sep 2021
I15-Extreme Conditions	P–V–T equation of state of iridium up to 80 GPa and 3100 K Simone Anzellini , Leonid Burakovsky , Robin Turnbull , Enrico Bandiello , Daniel Errandonea Crystals 11 DOI: 10.3390/cryst11040452 Diamond Proposal Number(s): [21610] Open Access Show Abstract ▼ Abstract: In the present study, the high-pressure high-temperature equation of the state of iridium has been determined through a combination of in situ synchrotron X-ray diffraction experiments using laser-heating diamond-anvil cells (up to 48 GPa and 3100 K) and density-functional theory calculations (up to 80 GPa and 3000 K). The melting temperature of iridium at 40 GPa was also determined experimentally as being 4260 (200) K. The results obtained with the two different methods are fully consistent and agree with previous thermal expansion studies performed at ambient pressure. The resulting thermal equation of state can be described using a third-order Birch–Murnaghan formalism with a Berman thermal-expansion model. The present equation of the state of iridium can be used as a reliable primary pressure standard for static experiments up to 80 GPa and 3100 K. A comparison with gold, copper, platinum, niobium, rhenium, tantalum, and osmium is also presented. On top of that, the radial-distribution function of liquid iridium has been determined from experiments and calculations.	Apr 2021
I15-Extreme Conditions	High-pressure structural behavior and equation of state of kagome staircase compound, Ni3V2O8 Daniel Diaz-Anichtchenko , Robin Turnbull , Enrico Bandiello , Simone Anzellini , Daniel Errandonea Crystals 10 DOI: 10.3390/cryst10100910 Diamond Proposal Number(s): [21610] Open Access Show Abstract ▼ Abstract: We report on high-pressure synchrotron X-ray diffraction measurements on Ni3V2O8 at room-temperature up to 23 GPa. According to this study, the ambient-pressure orthorhombic structure remains stable up to the highest pressure reached in the experiments. We have also obtained the pressure dependence of the unit-cell parameters, which reveals an anisotropic compression behavior. In addition, a room-temperature pressure–volume third-order Birch–Murnaghan equation of state has been obtained with parameters: V0 = 555.7(2) Å3, K0 = 139(3) GPa, and K0′ = 4.4(3). According to this result, Ni3V2O8 is the least compressible kagome-type vanadate. The changes of the crystal structure under compression have been related to the presence of a chain of edge-sharing NiO6 octahedral units forming kagome staircases interconnected by VO4 rigid tetrahedral units. The reported results are discussed in comparison with high-pressure X-ray diffraction results from isostructural Zn3V2O8 and density-functional theory calculations on several isostructural vanadates.	Oct 2020

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