Abstract:Raman and infrared spectroscopies were used to characterise two samples of triclinicčejkaite Na 4 [UO 2 (CO 3 ) 3 ] and its synthetic trigonal analogue. The ν 3 (UO 2 ) 2+ mode is not Raman active, whereas both the ν 3 and ν 1 (UO 2 ) 2+ modes are infrared active. U-O bond lengths in uranyls were calculated from the spectra obtained and compared with bond lengths derived from crystal structure analyses. From the higher number of bands related to the uranyl and carbonate vibrations, the presence of symmetricall… Show more
“…Vibrational analyses of the following minerals have been carried out by Frost and coworkers using Raman scattering and other related techniques: the arsenite mineral finnemanite Pb 5 (As 3+ O 3 ) 3 Cl; the multi‐anion mineral dixenite, CuMn 2+ 14 Fe 3+( AsO 3 ) 5 (SiO 4 ) 2 (AsO 4 )(OH) 6 ; vajdakite, [(Mo 6+ O 2 ) 2 (H 2 O) 2 As 2 3+ O 5 ]‐H 2 O; triclinic cejkaite Na 4 [UO 2 (CO 3 ) 3 ] and its synthetic trigonal analog; the arsenite minerals leiteite ZnAs 2 O 4 , reinerite Zn 3 (AsO 3 ) 2 and cafarsite Ca 5 (Ti,Fe,Mn) 7 (AsO 3 ) 12 ‐4H 2 O; the antimonate mineral bahianite Al 5 Sb 5+ 3 O 14 (OH) 2 , a semi‐precious gemstone; the antimonate mineral bottinoite Ni[Sb 2 (OH) 12 ]‐6H 2 O and in comparison with brandholzite Mg[Sb 5+ 2 (OH) 12 ]‐6H 2 O; haidingerite Ca(AsO 3 OH)‐H 2 O and brassite Mg(AsO 3 OH)‐4H 2 O; the kaolinite‐like phyllosilicate minerals bismutoferrite BiFe 3+ 2 Si 2 O 8 (OH) and chapmanite SbFe 3+ 2 Si 2 O 8 (OH); the hydrogen‐arsenate mineral pharmacolite Ca(AsO 3 OH)‐2H 2 O with implications for aquifer and sediment remediation; the mineral gerstleyite Na 2 (Sb,As) 8 S 13 ‐2H 2 O and in comparison with some heavy‐metal sulfides; synthetic reevesite and cobalt substituted reevesite (Ni,Co) 6 Fe 2 (OH) 16 (CO 3 )‐4H 2 O; the mineral euchroite, a mineral involved in a complex set of equilibria between the copper hydroxy arsenates: euchroite Cu 2 (AsO 4 )(OH)‐3H 2 O‚ olivenite Cu 2 (AsO 4 )(OH)‚ strashimirite Cu 8 (AsO 4 ) 4 (OH) 4 ‐5H 2 O and arhbarite Cu 2 Mg(AsO 4 )(OH) 3 ; the mixite mineral BiCu 6 (AsO 4 ) 3 (OH) 6 ‐3H 2 O from the Czech Republic; the gallium‐based hydrotalcites of formula Mg 6 Ga 2 (CO 3 )(OH) 16 ‐4H 2 O; the indium‐based hydrotalcites of formula Mg6In 2 (CO 3 )(OH) 16 ‐4H 2 O; the hydroxy‐arsenate‐sulfate mineral chalcophyllite Cu 18 Al 2 (AsO 4 ) 4 (SO 4 ) 3 (OH) 24 ‐36H 2 O; the phosphate mineral churchite‐(Y) YPO 4 ‐2H2O; the synthesis of sodium hexatitanate from sodium trititanate was characterized by Raman spectroscopy, XRD and high‐resolution TEM; a Raman spectroscopic study on the allocation of ammonium‐adsorbing sites on H2Ti3O7 nanofibre and its structural derivation during calcination; and hydrogen‐arsenate group (AsO 3 OH) in solid‐state compounds: copper mineral phase geminite Cu(AsO 3 OH)‐H2O from different geological environments . Gomez et al .…”
as reviewed here, reflect trends at the cutting edge of Raman spectroscopy, which is expanding rapidly as a sensitive photonic probe of matter at the molecular level with an ever-widening sphere of novel applications.
“…Vibrational analyses of the following minerals have been carried out by Frost and coworkers using Raman scattering and other related techniques: the arsenite mineral finnemanite Pb 5 (As 3+ O 3 ) 3 Cl; the multi‐anion mineral dixenite, CuMn 2+ 14 Fe 3+( AsO 3 ) 5 (SiO 4 ) 2 (AsO 4 )(OH) 6 ; vajdakite, [(Mo 6+ O 2 ) 2 (H 2 O) 2 As 2 3+ O 5 ]‐H 2 O; triclinic cejkaite Na 4 [UO 2 (CO 3 ) 3 ] and its synthetic trigonal analog; the arsenite minerals leiteite ZnAs 2 O 4 , reinerite Zn 3 (AsO 3 ) 2 and cafarsite Ca 5 (Ti,Fe,Mn) 7 (AsO 3 ) 12 ‐4H 2 O; the antimonate mineral bahianite Al 5 Sb 5+ 3 O 14 (OH) 2 , a semi‐precious gemstone; the antimonate mineral bottinoite Ni[Sb 2 (OH) 12 ]‐6H 2 O and in comparison with brandholzite Mg[Sb 5+ 2 (OH) 12 ]‐6H 2 O; haidingerite Ca(AsO 3 OH)‐H 2 O and brassite Mg(AsO 3 OH)‐4H 2 O; the kaolinite‐like phyllosilicate minerals bismutoferrite BiFe 3+ 2 Si 2 O 8 (OH) and chapmanite SbFe 3+ 2 Si 2 O 8 (OH); the hydrogen‐arsenate mineral pharmacolite Ca(AsO 3 OH)‐2H 2 O with implications for aquifer and sediment remediation; the mineral gerstleyite Na 2 (Sb,As) 8 S 13 ‐2H 2 O and in comparison with some heavy‐metal sulfides; synthetic reevesite and cobalt substituted reevesite (Ni,Co) 6 Fe 2 (OH) 16 (CO 3 )‐4H 2 O; the mineral euchroite, a mineral involved in a complex set of equilibria between the copper hydroxy arsenates: euchroite Cu 2 (AsO 4 )(OH)‐3H 2 O‚ olivenite Cu 2 (AsO 4 )(OH)‚ strashimirite Cu 8 (AsO 4 ) 4 (OH) 4 ‐5H 2 O and arhbarite Cu 2 Mg(AsO 4 )(OH) 3 ; the mixite mineral BiCu 6 (AsO 4 ) 3 (OH) 6 ‐3H 2 O from the Czech Republic; the gallium‐based hydrotalcites of formula Mg 6 Ga 2 (CO 3 )(OH) 16 ‐4H 2 O; the indium‐based hydrotalcites of formula Mg6In 2 (CO 3 )(OH) 16 ‐4H 2 O; the hydroxy‐arsenate‐sulfate mineral chalcophyllite Cu 18 Al 2 (AsO 4 ) 4 (SO 4 ) 3 (OH) 24 ‐36H 2 O; the phosphate mineral churchite‐(Y) YPO 4 ‐2H2O; the synthesis of sodium hexatitanate from sodium trititanate was characterized by Raman spectroscopy, XRD and high‐resolution TEM; a Raman spectroscopic study on the allocation of ammonium‐adsorbing sites on H2Ti3O7 nanofibre and its structural derivation during calcination; and hydrogen‐arsenate group (AsO 3 OH) in solid‐state compounds: copper mineral phase geminite Cu(AsO 3 OH)‐H2O from different geological environments . Gomez et al .…”
as reviewed here, reflect trends at the cutting edge of Raman spectroscopy, which is expanding rapidly as a sensitive photonic probe of matter at the molecular level with an ever-widening sphere of novel applications.
“…There exist a number of different uranyl carbonates in aqueous solution which have been reported in the literature so far. Among them, besides the mononuclear UO 2 (CO 3 ), − [UO 2 (CO 3 ) 2 ] 2– ,,,− and the polynuclear [(UO 2 ) 3 (CO 3 ) 6 ] 6– , ,,, the tricarbonate [UO 2 (CO 3 ) 3 ] 4– ,,,,,,− is the most extensively studied because of its prevailing existence at environmental conditions in aqueous solution . Thus, uranyl tricarbonate is probably the dominant species in liquid bodies and therefore may be the key structure concerning uranium remediation from contaminated areas. − There is still a lot of experimental and theoretical work focused to further characterize the uranyl tricarbonate system in aqueous solution.…”
This investigation presents the characterization of structural and dynamical properties of uranyl tricarbonate in aqueous solution employing an extended hybrid quantum mechanical/molecular mechanical (QM/MM) approach. It is shown that the inclusion of explicit solvent molecules in the quantum chemical treatment is essential to mimic the complex interaction occurring in an aqueous environment. Thus, in contrast to gas phase cluster calculations on a quantum chemical level proposing a 6-fold coordination of the three carbonates, the QMCF MD simulation proposes a 5-fold coordination. An extensive comparison of the simulation results to structural and dynamical data available in the literature was found to be in excellent agreement. Furthermore, this work is the first theoretical study on a quantum chemical level of theory able to observe the conversion of carbonate (CO₃²⁻) to bicarbonate (HCO₃⁻) in the equatorial coordination sphere of the uranyl ion. From a comparison of the free energy ΔG values for the unprotonated educt [UO₂(CO₃)₃]⁴⁻ and the protonated [UO₂(CO₃)₂(HCO₃)]³⁻, it could be concluded that the reaction equilibrium is strongly shifted toward the product state confirming the benignity for the observed protonation reaction. Structural properties and the three-dimensional arrangement of carbonate ligands were analyzed via pair-, three-body, and angular distributions, the dynamical properties were evaluated by hydrogen-bond correlation functions and vibrational power spectra.
“…Raman spectroscopy has proved very useful for the study of minerals 12–25. Indeed Raman spectroscopy has proved most useful for the study of diagentically related minerals as often occurs with minerals containing sulfate and phosphate groups.…”
The mineral ardealite Ca 2 (HPO 4 )(SO 4 )·4H 2 O is a 'cave' mineral and is formed through the reaction of calcite with bat guano. The mineral shows disorder and the composition varies depending on the origin of the mineral. Raman spectroscopy complimented with infrared spectroscopy has been used to characterise the mineral ardealite. The Raman spectrum is very different from that of gypsum. Bands are assigned to SO 4 2− and HPO 4 2− stretching and bending modes.
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