Search results for "Crystal"
showing 10 items of 22886 documents
DFT Study on the Interaction of Tris(benzene-1,2-dithiolato)molybdenum Complex with Water. A Hydrolysis Mechanism Involving a Feasible Seven-Coordina…
2016
In the present work, the reactivity of the tris(benzene-1,2-dithiolato)molybdenum complex ([Mo(bdt)3]) toward water is studied by means of the density functional theory (DFT). DFT calculations were performed using the M06, B3P86, and B3PW91 hybrid functionals for comparison purposes. The M06 method was employed to elucidate the reaction pathway, relative stability of the intermediate products, nature of the Mo–S bond cleavage, and electronic structure of the involved molybdenum species. This functional was also used to study the transference of electrons from the molybdenum center toward the ligands. The reaction pathway confirms that [Mo(bdt)3] undergoes hydrolysis, yielding dihydroxo-bis(…
Cobalt Clusters with Cubane-Type Topologies Based on Trivacant Polyoxometalate Ligands.
2016
Four novel cobalt-substituted polyoxometalates having cobalt cores exhibiting cubane or dicubane topologies have been synthesized and characterized by IR, elemental analysis, electrochemistry, UV-vis spectroscopy, X-ray single-crystal analysis, and magnetic studies. The tetracobalt(II)-substituted polyoxometalate [Co4(OH)3(H2O)6(PW9O34)](4-) (1) consists of a trilacunary [B-α-PW9O34](9-) unit which accommodates a cubane-like {Co(II)4O4} core. In the heptacobalt(II,III)-containing polyoxometalates [Co7(OH)6(H2O)6(PW9O34)2](9-) (2), [Co7(OH)6(H2O)4(PW9O34)2]n(9n-) (3), and [Co7(OH)6(H2O)6(P2W15O56)2](15-) (4), dicubane-like {Co(II)6Co(III)O8} cores are encapsulated between two heptadentate [B…
Strombolian eruptions and dynamics of magma degassing at Yasur Volcano (Vanuatu)
2020
Abstract Open vent basaltic volcanoes account for a substantial portion of the global atmospheric outgassing flux, largely through passive degassing and mild explosive activity. We present volcanic gas flux and composition data from Yasur Volcano, Vanuatu collected in July 2018. The average volcanic plume chemistry is characterised by a mean molar CO2/SO2 ratio of 2.14, H2O/SO2 of 148 and SO2/HCl of 1.02. The measured mean SO2 flux in the period of 6th to 9th July is 4.9 kg s−1. Therefore, the mean fluxes of the other species are 7.5 kg∙s−1 CO2, 208 kg∙s−1 H2O and 4.8 kg∙s−1 HCl. The degassing regime at Yasur volcano ranges from ‘passive’ to ‘active’ styles, with the latter including Stromb…
Structural characterization and chemical composition of aragonite and vaterite in freshwater cultured pearls
2008
AbstractVaterite and aragonite polymorphs in freshwater cultured pearls from mussels of the genus Hyriopsis (Unionidae) were structurally and compositionally characterized by Raman spectroscopy, Micro computer tomography, high resolution field emission scanning electron microscopy, electron microprobe analysis and laser ablation inductively coupled plasma mass spectrometry. The appearance of vaterite in pearls is related to the initial stages of biomineralization, although we demonstrate that vaterite can not be a precursor to aragonite. It is not related to a particular crystal habit and therefore does not have a structural functionality in the pearls. Larger contents of elements typically…
Effects of natural radiation damage on back-scattered electron images of single crystals of minerals
2006
Generally, it has been assumed that signal intensity variations in back-scattered electron (BSE) images of minerals are mainly controlled by chemical heterogeneity. This is especially true for images of single crystals, where effects of different crystal orientations with respect to the incident beam on the observed BSE are excluded. In contrast, we show that local variations of the structural state within single-crystals (i.e., degree of lattice order or lattice imperfectness) may also have dramatic effects on the back-scattering of electrons. As an example, we present BSE images of single-crystals of natural zircon, ZrSiO 4 , whose intensity patterns are predominantly controlled by struct…
Essential features of the polytypic charoite-96 structure compared to charoite-90
2011
AbstractCharoite, ideally (K,Sr,Ba,Mn)15–16(Ca,Na)32[(Si70(O,OH)180)](OH,F)4·nH20, is a rock-forming mineral from the Murun massif in Yakutia, Sakha Republic, Siberia, Russia, where it occurs in a unique alkaline intrusion. Charoite occurs as four different polytypes, which are commonly intergrown in nanocrystallme fibres. We report the structure of charoite-96(a =32.11(6),b =19.77(4),c =7.23(1) Å, β = 95.85(9)°,V =4565(24) Å3, space groupP21/m),which was solvedab initioby direct methods on the basis of 2676 unique electron diffraction reflections collected by automated diffraction tomography and refined toR1/wR2=0.34/0.37. The structure of charoite-96 is related to that of the charoite-90,…
Origin of primitive ultra-calcic arc melts at crustal conditions — Experimental evidence on the La Sommata basalt, Vulcano, Aeolian Islands
2016
International audience; To interpret primitive magma compositions in the Aeolian arc and contribute to a better experimental characterization of ultra-calcic arc melts, equilibrium phase relations have been determined experimentally for the La Sommata basalt (Som-1, Vulcano, Aeolian arc). Som-1 (Na2O + K2O = 4.46 wt.%, CaO = 12.97 wt.%, MgO = 8.78 wt.%, CaO/Al2O3 = 1.03) is a reference primitive ne-normative arc basalt with a strong ultra-calcic affinity. The experiments have been performed between 44 and 154 MPa, 1050 and 1150 °C and from NNO + 0.2 to NNO + 1.9. Fluid-present conditions were imposed with H2O–CO2 mixtures yielding melt H2O concentrations from 0.7 to 3.5 wt.%. Phases encount…
Melt inclusions track melt evolution and degassing of Etnean magmas in the last 15 ka
2019
We present major elements compositions and volatiles contents of olivine-hosted melt inclusions from Etna volcano (Italy), which extend the existing database with the aim of interpreting the chemical variability of Etnean magmas over the last 15 ka. Olivine phenocrysts were selected from the most primitive Fall Stratified (FS) eruptive products of picritic composition (Mg# = 67–70, Fo 89–91 ), the Mt. Spagnolo eccentric lavas (Mg# = 52–64, Fo 82–88 ) and among the more recent 2002–2013 eruptive products (Mg# = 33–53, Fo 68–83 ). Crystal fractionation and degassing processes were modeled at temperatures of 1050–1300 °C, pressures <500 MPa, and oxygen fugacity between 1 and 2 log units abo…
Persistence of orographic mixed‐phase clouds
2016
Mixed-phase clouds (MPCs) consist of ice crystals and supercooled water droplets at temperatures between 0 and approximately −38°C. They are thermodynamically unstable because the saturation vapor pressure over ice is lower than that over supercooled liquid water. Nevertheless, long-lived MPCs are ubiquitous in the Arctic. Here we show that persistent MPCs are also frequently found in orographic terrain, especially in the Swiss Alps, when the updraft velocities are high enough to exceed saturation with respect to liquid water allowing simultaneous growth of supercooled liquid droplets and ice crystals. Their existence is characterized by holographic measurements of cloud particles obtained …
An Estimate of Global, Regional and Seasonal Cirrus Cloud Radiative Effects Contributed by Homogeneous Ice Nucleation
2020
There are two fundamental mechanisms through which cirrus clouds form; homo- and heterogeneous ice nucleation (henceforth hom and het). The relative contribution of each mechanism to ice crystal production often determines the microphysical and radiative properties of a cirrus cloud. This study attempts to estimate the radiative contribution of hom relative to het by constraining the cloud microphysics in a climate model to conform with satellite retrievals of cirrus cloud effective diameter De, where the sampled cirrus cloud base had a temperature T Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation) satellite retrievals for cirrus clouds are compared against an updat…