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Instruments / Technical Area	Publication Details	Published
I15-Extreme Conditions	Synthesis of a novel zeolite through a pressure-induced reconstructive phase transition process Jose Luis Jorda Moret , Fernando Rey , German Sastre , Susana Valencia , Miguel Palomino , Avelino Corma , Alfredo Segura , Daniel Errandonea , Raul Lacomba Perales , Francisco Javier Manjon Herrera , Oscar Gomis , Annette Kleppe , Andrew Jephcoat , Monica Amboage , J. Alberto Rodríguez-Velamazán Angewandte Chemie International Edition 52 (40), 10458 - 10462 DOI: 10.1002/anie.201305230 Show Abstract ▼ Abstract: The first pressure-induced solid-phase synthesis of a zeolite has been found through compression of a common zeolite, ITQ-29 (see scheme, Si yellow, O red). The new microporous structure, ITQ-50, has a unique structure and improved performance for propene/propane separation with respect the parent material ITQ-29.	Sep 2013
I15-Extreme Conditions	High-pressure structural phase transitions in CuWO4 J. Ruiz-Fuertes , D. Errandonea , R. Lacomba-Perales , A. Segura , J. Gonzalez , F. Rodriguez , J. Manjon , S. Ray , P. Rodríguez-Hernández , A. Muñoz , Zh. Zhu , C. Y. Tu Physical Review B 81 (22), 224115 DOI: 10.1103/PhysRevB.81.224115 Diamond Proposal Number(s): [683] Show Abstract ▼ Abstract: We study the effects of pressure on the structural, vibrational, and magnetic behavior of cuproscheelite. We performed powder x-ray diffraction and Raman spectroscopy experiments up to 27 GPa as well as ab initio total-energy and lattice-dynamics calculations. Experiments provide evidence that a structural phase transition takes place at 10 GPa from the low-pressure triclinic phase P1 to a monoclinic wolframite-type structure P2/c. Calculations confirmed this finding and indicate that the phase transformation involves a change in the magnetic order. In addition, the equation of state for the triclinic phase is determined: V-0=132.8(2) angstrom(3), B-0=139(6) GPa, and B-0(1)=4. Furthermore, experiments under different stress conditions show that nonhydrostatic stresses induce a second phase transition at 17 GPa and reduce the compressibility of CuWO4, B-0=171(6) GPa. The pressure dependence of all Raman modes of the triclinic and high-pressure phases is also reported and discussed.	Jun 2010
I15-Extreme Conditions	High-pressure phase transitions and compressibility of wolframite-type tungstates J. Ruiz Fuertes , S. Lopez-Moreno , D. Errandonea , J. Pellicer-Porres , R. Lacomba Perales , A. Segura , P. Rodriguez-Hernandez , A. Munoz , A. H. Romero , J. Gonzalez Journal Of Applied Physics 107 (8), 083506 DOI: 10.1063/1.3380848 Diamond Proposal Number(s): [683] Show Abstract ▼ Abstract: This paper reports an investigation on the phase diagram and compressibility of wolframite-type tungstates by means of x-ray powder diffraction and absorption in a diamond-anvil cell and ab initio calculations. X-ray diffraction experiments show that monoclinic wolframite-type MgWO(4) suffers at least two phase transitions, the first one being to a triclinic polymorph with a structure similar to that of CuWO(4) and FeMoO(4)-II. The onset of each transition is detected at 17.1 and 31 GPa. In ZnWO(4) the onset of the monoclinic-triclinic transition has been also found at 16.7 GPa. This transition does not involve any change in the atomic coordination as confirmed by x-ray absorption measurements. These findings are supported by density-functional theory calculations, which predict the occurrence of additional transitions upon further compression. Calculations have been also performed for wolframite-type MnWO(4), which is found to have an antiferromagnetic configuration. In addition, our study reveals details of the local-atomic compression in MgWO(4) and ZnWO(4). In particular, below the transition pressure the ZnO(6) and equivalent polyhedra tend to become more regular, whereas, the WO(6) octahedra remain almost unchanged. Fitting the pressure-volume data we obtained the equation of state for the low-pressure phase of MgWO(4) and ZnWO(4). These and previous results on MnWO(4) and CdWO(4) are compared with the calculations. The compressibility of wolframite-type tungstates is also systematically discussed. Finally Raman spectroscopy measurements and lattice dynamics calculations are presented for MgWO(4).	Apr 2010
I15-Extreme Conditions	High-pressure structural investigation of several zircon-type orthovanadates D. Errandonea , R. Lacomba Perales , J. Ruiz Fuertes , A. Segura , S. Achary , A. K. Tyagi Physical Review B 79 (18) DOI: 10.1103/PhysRevB.79.184104 Show Abstract ▼ Abstract: Room temperature angle-dispersive x-ray diffraction measurements on zircon-type EuVO 4 , LuVO 4 , and ScVO 4 were performed up to 27 GPa. In all the three compounds we found evidence of a pressure-induced structural phase transformation from zircon to a scheelite-type structure. The onset of the transition is near 8 GPa, but the transition is sluggish and low-pressure and high-pressure phases coexist in a pressure range of about 10 GPa. In EuVO 4 and LuVO 4 a second transition to a M -fergusonite-type phase was found near 21 GPa. The equations of state for the zircon and scheelite phases are also determined. Among the three studied compounds, we found that ScVO 4 is less compressible than EuVO 4 and LuVO 4 , being the most incompressible orthovanadate studied to date. The sequence of structural transitions and compressibilities are discussed in comparison with other zircon-type oxides.	May 2009

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