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Volker Kahlenberg Daniela Girtler Erik Arroyabe Reinhard Kaindl Daniel M. Többens 《Mineralogy and Petrology》2010,100(1-2):1-9
Single crystals of devitrite (Na2Ca3Si6O16) were synthesized as pale-yellow transparent needle shaped crystals using a Na2MoO4-flux. Experiments aiming to prepare the K-equivalent of devitrite from the corresponding K2MoO4-flux were unsuccessful. The crystal structure of devitrite was determined from single-crystal X-ray diffraction data (Mo-Kα radiation, 2θmax.?=?25.34°, Rint?=?2.66%) and refined in space group P $ \bar{1} $ (no. 2) to R(|F|)?=?3.08% using 2,513 observed reflections with I?>?2σ(I). Unit-cell parameters are: a?=?7.2291(8), b?=?10.1728(12), c?=?10.6727(12) Å, α?=?95.669(9), β?=?109.792(10), γ?=?99.156(9)°, V?=?719.19(14) Å3, Z?=?2. The structure belongs to the group of multiple chain silicates consisting of dreier quadruple chains, i.e. the crystallochemical formula can be written as $ {\hbox{N}}{{\hbox{a}}_2}{\hbox{C}}{{\hbox{a}}_3}\left\{ {{\mathbf{uB}}{,4}_\infty^1} \right\}\left[ {^3{\hbox{S}}{{\hbox{i}}_6}} \right.\left. {{{\hbox{O}}_{16}}} \right\} $ . Linkage between the bands running along [100] is provided by double chains of edge sharing CaO6-octahedra as well as additional more irregularly coordinated Na- and Ca-cations located in the tunnel-like cavities of the mixed tetrahedral-octahedral framework. Structural investigations were completed by Raman and infrared spectroscopical studies. The allocation of the bands to certain vibrational species was aided by density functional theory (DFT) calculations. 相似文献
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Dehydration experiments on natural omphacites: qualitative and quantitative characterization by various spectroscopic methods 总被引：1，自引：0，他引：1
M. Koch-Müller I. Abs-Wurmbach D. Rhede V. Kahlenberg S. Matsyuk 《Physics and Chemistry of Minerals》2007,34(9):663-678
A series of natural omphacites from a wide range of P, T occurrences were investigated by electron microprobe (EMP), infrared (IR)-, Mössbauer (MS)- and optical spectroscopy in the UV/VIS spectral range (UV/VIS), secondary ion mass spectrometry (SIMS) and single crystal structure refinement by X-ray diffraction (XRD) to study the influence of hydrogen loss on valence state and site occupancies of iron. In accordance with literature data we found Fe2+ at M1 as well as at M2, and in a first approach assigned Fe3+ to M1, as indicated by MS and XRD results. Hydrogen content of three of our omphacite samples were measured by SIMS. In combination with IR spectroscopy we determined an absorption coefficient: ε i,tot = 65,000 ± 3,000 lmolH2O ?1 cm?2. Using this new ε i,tot value, we obtained water concentrations ranging from 60 to 700 ppm H2O (by weight). Hydrogen loss was simulated by stepwise heating the most water rich samples in air up to 800°C. After heat treatment the samples were analyzed again by IR, MS, UV/VIS, and XRD. Depending on the type of the OH defect, the grade of dehydration with increasing temperature is significantly different. In samples relatively poor in Fe3+ (<0.1 Fe3+ pfu), hydrogen associated with vacancies at M2 (OH bands around 3,450 cm?1) starts to leave the structure at about 550°C and is completely gone at 780°C. Hydrogen associated with Al3+ at the tetrahedral site (OH bands around 3,525 cm?1, Koch-Müller et al., Am Mineral, 89:921–931, 2004) remains completely unaffected by heat treatment up to 700°C. But all hydrogen vanished at about 775°C. However, this is different for a more Fe3+-rich sample (0.2 Fe3+ pfu). Its IR spectrum is characterized by a very intense OH band at 3,515 cm?1 plus shoulder at 3,450 cm?1. We assign this intense high-energy band to vibrations of an OH dipole associated with Fe3+ at M1 and a vacancy either at M1 or M2. OH release during heating is positively correlated with decrease in Fe2+ and combined with increase in Fe3+. That dehydration is correlated with oxidation of Fe2+ is indirectly confirmed by annealing of one sample in a gas mixing furnace at 700°C under reducing conditions keeping almost constant OH? content and giving no indication of Fe2+-oxidation. Obtained data indicate that in samples with a relatively high concentration of Fe2+ at M2 and low-water concentrations, i.e., at a ratio of Fe2+ M2/H > 10 dehydration occurs by iron oxidation of Fe2+ exclusively at the M2 site following the reaction: \( {\left[ {{\text{Fe}}^{{{\text{2 + [ M2]}}}}{\text{OH}}^{ - } } \right]} = {\left[ {{\text{Fe}}^{{{\text{3 + [ M2]}}}} {\text{O}}^{{{\text{2}} - }} } \right]} + {\text{1/2}}\;{\text{H}}_{{\text{2}}} \uparrow . \) In samples having relatively low concentration of Fe2+ at M2 but high-water concentrations, i.e., ratio of Fe2+ M2/H < 5.0 dehydration occurs through oxidation of Fe2+ at M1. 相似文献
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Kahlenberg Volker Mayerl Michael Jean-Philippe Schmidmair Daniela Krüger Hannes Tribus Martina 《Mineralogy and Petrology》2018,112(2):219-228
Mineralogy and Petrology - In the course of an exploratory study on the quaternary system Na2O-K2O-CaO-SiO2 single crystals of the first anhydrous sodium potassium calcium silicate have been... 相似文献
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Hannes Krüger Daniel M. Többens Peter Tropper Udo Haefeker Volker Kahlenberg Martin R. Fuchs Vincent Olieric Ulrike Troitzsch 《Mineralogy and Petrology》2015,109(5):631-641
Synthetic CaAlSiO4F, the Al-F analog of titanite, has been investigated using single-crystal synchrotron diffraction experiments at Beamline X06DA (Swiss Light Source, Paul Scherrer Institute, Villigen, Switzerland) and Raman spectroscopy. The presented structural model with 40 parameters was refined against 506 unique reflections to a final R o b s of 0.026 (space group A2/a, a = 6.9120(11), b = 8.5010(10), c = 6.435(2) Å, β = 114.670(11)°, and Z = 4) and exhibits less distorted coordination polyhedra than earlier models from powder data. Vibrational spectra were calculated in harmonic approximation at the Γ point from fully relaxed energy optimisations of the crystal structure, using 3D-periodic density functional theory with Gaussian basis sets and the software CRYSTAL06. The lattice parameters of the fully relaxed structure were in good agreement with the experimental values, with the calculated values 0.8 ± 0.4 % too large; the monoclinic angle was calculated 0.4° too large. The agreement of the calculated Raman frequencies with the observed ones was very good, with standard deviation ±3 cm?1 and maximum deviations of ±7 cm?1. Furthermore, a detailed discussion of the atomic displacements associated with each Raman mode is given. 相似文献
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Manfred Burianek Johannes Birkenstock Philipp Mair Volker Kahlenberg Olaf Medenbach Robert D. Shannon Reinhard X. Fischer 《Physics and Chemistry of Minerals》2016,43(7):527-534
Single crystals of B2O3 are needed for the precise determination of the refractive indices used to calculate the electronic polarizability α of 3-coordinated boron. The α(B) values in turn are used to predict mean refractive indices of borate minerals. Since the contribution of boron to the total polarizability of a mineral is very low, the synthetic compound B2O3 represents an ideal model system because of its high molar content of boron. Millimeter-sized crystals were synthesized at 1 GPa in a piston-cylinder apparatus. The samples were heated above the liquidus (800 °C), subsequently cooled at 15 °C/h to 500 °C and finally quenched. The refractive indices were determined by the immersion method using a microrefractometer spindle stage. The refractive indices n o = 1.653 (3) and n e = 1.632 (3) correspond to a total polarizability for B2O3 of α = 4.877 Å3. These values were used to determine the electronic polarizability of boron of α(B) = 0.16 Å3. Although the surface of the B2O3 crystals was coated with a hydrous film immediately after being exposed to air, its bulk crystallinity is retained for a period of at least 2 months. 相似文献
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Udo Haefeker Reinhard Kaindl Peter Tropper Hannes Krüger Volker Kahlenberg Maria Orlova 《Mineralogy and Petrology》2014,108(4):469-478
The crystal structures of synthetic hexagonal and orthorhombic Fe-cordierite polymorphs with the space groups P6/mcc and Cccm were refined from single-crystal X-ray diffraction data to R 1, hex?=?3.14 % and R 1, ortho?=?4.48 %. The substitution of the larger Fe2+ for Mg leads to multiple structural changes and an increase of the unit cell volumes, with a, c (hex)?=?9.8801(16) Å, 9.2852(5) Å and a, b, c (ortho)?=?17.2306(2) Å, 9.8239(1) Å, 9.2892(1) Å in the end-members. Furthermore Fe incorporation results in an increase of the volumes of the octahedra, although the diameters of the octahedra in direction of the c-axis decrease in both polymorphs. X-ray powder diffraction analysis indicates a high degree of Al/Si ordering in the orthorhombic polymorph, the Miyashiro distortion index is ~0.24. Estimations of site occupancies based on the determined tetrahedral volumes result in the following values for hexagonal Fe-cordierite: ~73 % Al for T1 and ~28 % Al for T2. For the first time Raman spectroscopy was performed on the hexagonal Fe-cordierite polymorph. In the hexagonal Fe-cordierite polymorph most Raman peaks are shifted towards lower wavenumbers when compared with the Mg-end-member. 相似文献
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Volker Kahlenberg Richard Tessadri Martina Tribus Daniela Schmidmair Lukas Perfler Udo Haefeker 《Mineralogy and Petrology》2014,108(5):633-643
Phase analysis of incrustations retrieved from chimney deposits of a combined heat and power plant in Malchow/Germany by X-ray powder diffraction gave evidence for the existence of a previously unknown hydrous calcium magnesium nitrate. Optical investigations of the sample showed the presence of colorless platy crystals with a maximum diameter of about 250 μm embedded in a partly polycrystalline and partly glassy matrix. Aided by EDX-analysis and Raman spectroscopy, a single-crystal diffraction study performed at ambient conditions demonstrated that the material represents a phase with composition Ca2Mg(NO3)6×12H2O. Basic crystallographic data are as follows: trigonal symmetry, space group type R \( \overline{3} \) , a?=?10.5583(5) Å, c?=?19.5351(10) Å, V?=?1885.97(16) Å3, Z?=?3, (R(|F|) = 0.0248). The magnesium ions are coordinated by water molecules to form distorted Mg(H2O)6-octahedra. The calcium atoms are surrounded by nine ligands. The resulting CaO9 tricapped trigonal prisms involve oxygen atoms from additional water moieties as well as from three different bidentate nitrate groups, respectively. Hydrogen bonds link one octahedron with two adjacent prisms into trimers. The trimers in turn are stacked in columns running parallel to [001]. Further hydrogen bonding between neighboring columns results in the formation of a three-dimensional network. To our best knowledge, Ca2Mg(NO3)6×12H2O represents a new structure type. However, column-like topologies with rods consisting of different types of polyhedra have been also observed in other trigonal hydrous nitrates. The structural relationships between these compounds are discussed. It is interesting to note that in previous phase equilibrium studies on the ternary system Ca(NO3)2-Mg(NO3)2-H2O no other hydrous double salt has been described. Finally, the results of the structure analysis allowed a qualitative and quantitative phase analysis of the crystalline part of the chimney deposit by the Rietveld method. 相似文献