Search results for "RAMAN"
showing 10 items of 1328 documents
Structure and phase transitions in guanidinium halogenobismuthates(III)
2001
Abstract Differential scanning calorimetry (DSC), dilatometric and dielectric measurements have been used to study the phase transitions in [C(NH2)3]3BiBr6. The [C(NH2)3]3BiBr6 crystal undergoes four phase transitions: at 419, 429, 475 and 495 K (on heating). The high-temperature phase transition is clearly of first-order type and its high entropy effect allows classifying it as of the order–disorder type. X-ray diffraction studies showed that [C(NH2)3]3BiBr6 crystallises in monoclinic, centrosymmetric space group, C2/c. The anionic sublattice is composed of isolated BiBr63− octahedra. The infrared between 100 and 350 K and Raman spectra at room temperature in the frequency range related to…
Novel bimetallic MOF phosphors with an imidazolium cation: structure, phonons, high- pressure phase transitions and optical response
2018
We report the synthesis, crystal structure, phonons and luminescence properties of three novel heterometallic metal organic frameworks (MOFs) with perovskite-like topology of the following formulas: [C3H5N2]Na0.5Cr0.5(HCOO)3 (ImNaCr), [C3H5N2]Na0.5Al0.5(HCOO)3 (ImNaAl) and [C3H5N2]Na0.5Al0.475Cr0.025(HCOO)3 (ImNaAlCr with 5 mol% of Cr3+). ImNaCr crystallizes in a monoclinic system (P2/n space group) with one imidazolium cation (Im+) in an asymmetric unit forming six N–H⋯O and four C–H⋯O hydrogen bonds. In contrast to other known heterometallic MOFs, the complete substitution of Cr3+ ions with smaller Al3+ ions leads to a change of the crystal symmetry. ImNaAl adopts a monoclinic P21/n space…
Complex high-pressure polymorphism of barium tungstate
2012
We have studied BaWO 4 under compression at room temperature by means of x-ray diffraction and Raman spectroscopy. When compressed with neon as a pressure-transmitting medium (quasihydrostatic conditions), we found that BaWO 4 transforms from its low-pressure tetragonal structure into a much denser monoclinic structure. This result confirms our previous theoretical prediction based on ab initio calculations that the scheelite to BaWO 4-II transition occurs at room temperature if kinetic barriers are suppressed by pressure. However, our experiment without any pressure- transmitting medium has resulted in a phase transition to a completely different structure, suggesting nonhydrostaticity may…
Structural and vibrational study of cubic Sb2O3under high pressure
2012
We report an experimental and theoretical study of antimony oxide (Sb${}_{2}$O${}_{3}$) in its cubic phase (senarmontite) under high pressure. X-ray diffraction and Raman scattering measurements up to 18 and 25 GPa, respectively, have been complemented with ab initio total-energy and lattice-dynamics calculations. X-ray diffraction measurements do not provide evidence of a space-group symmetry change in senarmontite up to 18 GPa. However, Raman scattering measurements evidence changes in the pressure coefficients of the Raman mode frequencies at 3.5 and 10 GPa, respectively. The behavior of the Raman modes with increasing pressure up to 25 GPa is fully reproduced by the lattice-dynamics cal…
Combined Raman scattering andab initioinvestigation of pressure-induced structural phase transitions in the scintillatorZnWO4
2008
The room-temperature Raman scattering was measured in ${\text{ZnWO}}_{4}$ up to 45 GPa. We report the pressure dependence of all the Raman-active phonons of the low-pressure wolframite phase. As pressure increases additional Raman peaks appear at 30.6 GPa due to the onset of a reversible structural phase transition to a distorted monoclinic $\ensuremath{\beta}$-fergusonite-type phase. The low-pressure and high-pressure phases coexist from 30.6 to 36.5 GPa. In addition to the Raman measurements we also report ab initio total-energy and lattice-dynamics calculations for the two phases. These calculations helped us to determine the crystalline structure of the high-pressure phase and to assign…
High-pressure polymorphs of gadolinium orthovanadate: X-ray diffraction, Raman spectroscopy, and ab initio calculations
2019
We present a study of the different high-pressure polymorphs of $\mathrm{GdV}{\mathrm{O}}_{4}$ and its stability. Powder x-ray diffraction and Raman experiments show a phase transition from a zircon- to a scheelite-type structure taking place at 6.8(4) GPa. Ab initio density functional theory calculations support this conclusion. The equations of state of these two phases are reported. In addition, we studied the pressure evolution of the Raman modes for the zircon and scheelite phases, showing good agreement between calculations and experiments. For the sake of completeness, we performed optical-absorption measurements up to 16 GPa, showing a band-gap collapse at the transition point. Beyo…
High-pressure study of ScVO4by Raman scattering andab initiocalculations
2011
We report results of experimental and theoretical lattice-dynamics studies on scandium orthovanadate up to 35 GPa. Raman-active modes of the low-pressure zircon phase are measured up to 8.2 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected. Raman-active modes in the scheelite structure are observed up to 16.5 GPa. Beyond 18.2 GPa we detected a gradual splitting of the ${E}_{g}$ modes of the scheelite phase, indicating the onset of a second phase transition. Raman symmetries, frequencies, and pressure coefficients in the three phases of ScVO${}_{4}$ are discussed in the light of ab initio lattice-dynamics calculations that support the experimental resul…
In-situ high-pressure Raman scattering studies in PbWO4 up to 48 GPa
2016
The effect of pressure on the Raman spectrum of PbWO4 has been investigated up to 48 GPa in a diamond-anvil cell using neon as pressure-transmitting medium. Changes are detected in the Raman spectrum at 6.8 GPa as a consequence of a structural phase transition from the tetragonal scheelite structure to the monoclinic PbWO4-III structure. Two additional phase transitions are detected at 15.5 and 21.2 GPa to the previously unknown crystalline phases IV and V. The last one remains stable up to 43.3 GPa. At 47.7 GPa all Raman modes disappear, which could be caused by a pressure-induced amorphization. All structural changes are reversible, being the scheelite phase recovered at ambient pressure.…
ScVO4 under non-hydrostatic compression:a new metastable polymorph
2016
Ustedes se ocupan e ver si se puede hacer de acceso público. Podria buscra el preprint al ser algo reciente. Se estudia el comportamiento bajo alta presión del vanadato de scandio, ScVO4, bajo compresión no hidrostática. El estudio se realiza mediante difracción de rayos X en polvo usando radiación sincrotrón. Se detecta una transición no reversible desde la fase zircon a la fase fergusonita alrededor de 6 GPa con una discontinuidad en el volumen de un 10%. La fase fergusonota se puede recuperar como metaestable confirmandose mediante XRD. Las simulaciones ab intio confirman los resultados experimentales. Las propiedades ópticas y la propiedades vibracionales de la fase fergusonita son disc…
Monazite-type SrCrO4 under compression
2016
We report a high-pressure study of monoclinic monazite-type SrCrO4 up to 26 GPa. Therein we combined x-ray diffraction, Raman and optical-absorption measurements with ab initio calculations, to find a pressure-induced structural phase transition of SrCrO4 near 8-9 GPa. Evidence of a second phase transition was observed at 10-13 GPa. The crystal structures of the high-pressure phases were assigned to the tetragonal scheelite-type and monoclinic AgMnO4-type structures. Both transitions produce drastic changes in the electronic band gap and phonon spectrum of SrCrO4. We determined the pressure evolution of the band gap for the low-pressure and high-pressure phases as well as the frequencies an…