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1.
Using single-crystal X-ray diffraction from a diamond anvil cell, the compressibility of a synthetic fluorapatite was determined up to about 7?GPa. The compression pattern was anisotropic, with greater change along a than c. Unit cell parameters varied linearly with β a =3.32(8)?10?3 and β c =2.40(5)?10?3 GPa?1, giving a ratio β a :β c =1.38:1. Data fitted with a third-order Birch-Murnaghan EOS yielded a bulk modulus of K 0=93(4)?GPa with K′=5.8(1.8). The evolution of the crystal structure of fluorapatite was analysed using data collected at room pressure, at 3.04 and 4.72?GPa. The bulk modulus of phosphate tetrahedron is about three times greater than the bulk modulus of calcium polyhedra. The values were 270(10), 100(4) and 86(3) GPa for P, Ca1 (nine-coordinated) and Ca2 (seven-coordinated) respectively. While the calcium polyhedra became more regular with pressure, the distortion of the phosphate tetrahedron remained unchanged. The size of the channel extending along the [001] direction represented the most compressible direction. The Ca2–Ca2 distance decreased from 3.982 to 3.897?Å on compression from 0.0001 to 4.72?GPa. The anisotropic compressional pattern may be understood in terms of the greater compressibility of the channel size over the polyhedral units. The reduction of the channel volume was measured by the evolution of the trigonal prism, having the Ca2–Ca2–Ca2 triangle as its base and the c lattice parameter as its height. This prism volume changed from 47.3?Å3 at room pressure to 44.78?Å3 at 4.72?GPa. Its relatively high bulk moduli, 86(3) GPa, indicated that the channel did not collapse with pressure and the apatite structure could remain stable at very high pressure.  相似文献   

2.
We present a Raman spectroscopic study of the structural modifications of several olivines at high pressures and ambient temperature. At high pressures, the following modifications in the Raman spectra are observed: 1)?in Mn2GeO4, between 6.7 and 8.6?GPa the appearance of weak bands at 560 and 860?cm?1; between 10.6 and 23?GPa, the progressive replacement of the olivine spectrum by the spectrum of a crystalline high pressure phase; upon decompression, the inverse sequence of transformations is observed with some hysteresis in the transformation pressures; this sequence may be interpreted as the progressive transformation of the olivine to a spinelloid where Ge tetrahedra are polymerized, and then to a partially inverse spinel; 2)?in Ca2SiO4, the olivine transforms to larnite between 1.9 and 2.1?GPa; larnite is observed up to the maximum pressure of 24?GPa and it can partially back-transform to olivine during decompression; 3)?in Ca2GeO4, the olivine transforms to a new structure between 6.8 and 8?GPa; the vibrational frequencies of the new phase suggest that the phase transition involves an increase of the Ca coordination number and that Ge tetrahedra are isolated; this high pressure phase is observed up to the maximum pressure of 11?GPa; during decompression, it transforms to a disordered phase below 5?GPa; 4)?in CaMgGeO4, no significant modification of the olivine spectrum is observed up to 15?GPa; between 16 and 26?GPa, broadening of some peaks and the appearance of a weak broad feature at 700–900?cm?1 suggests a progressive amorphization of the structure; near 27?GPa, amorphization is complete and an amorphous phase is quenched down to ambient pressure; this unique behaviour is interpreted as the result of the incompatibilities in the high pressure behaviour of the Ca and Mg sublattices in the olivine structure.  相似文献   

3.
Single crystals of Li-aegirine LiFe3+Si2O6 were synthesized at 1573?K and 3?GPa, and a polycrystalline sample suitable for neutron diffraction was produced by ceramic sintering at 1223?K. LiFe3+Si2O6 is monoclinic, space group C2/c, a=9.6641(2)?Å, b= 8.6612(3)?Å, c=5.2924(2)?Å, β=110.12(1)° at 300?K as refined from powder neutron data. At 229?K Li-aegirine undergoes a phase transition from C2/c to P21 /c. This is indicated by strong discontinuities in the temperature variation of the lattice parameters, especially for the monoclinic angle β and by the appearance of Bragg reflections (hkl) with h+k≠2n. In the low-temperature form two non-equivalent Si-sites with 〈SiA–O〉=1.622?Å and 〈SiB–O〉=1.624?Å at 100?K are present. The bridging angles of the SiO4 tetrahedra O3–O3–O3 are 192.55(8)° and 160.02(9)° at 100?K in the two independent tetrahedral chains in space group P21 /c, whereas it is 180.83(9)° at 300?K in the high-temperature C2/c phase, i.e. the chains are nearly fully expanded. Upon the phase transition the Li-coordination changes from six to five. At 100?K four Li–O bond lengths lie within 2.072(4)–2.172(3)?Å, the fifth Li–O bond length is 2.356(4)?Å, whereas the Li–O3?A bond lengths amount to 2.796(4)?Å. From 57Fe Mössbauer spectroscopic measurements between 80 and 500?K the structural phase transition is characterized by a small discontinuity of the quadrupole splitting. Temperature-dependent neutron powder diffraction experiments show first occurrence of magnetic reflections at 16.5?K in good agreement with the point of inflection in the temperature-dependent magnetization of LiFe3+Si2O6. Distinct preordering phenomena can be observed up to 35?K. At the magnetic phase transition the unit cell parameters exhibit a pronounced magneto-striction of the lattice. Below T N Li-aegirine shows a collinear antiferromagnetic structure. From our neutron powder diffraction experiments we extract a collinear antiferromagnetic spin arrangement within the a–c plane.  相似文献   

4.
In order to investigate compression mechanism and the pressure-induced amorphization of portlandite, Ca(OH)2, the crystal structure has been refined up to 9.7?GPa using Rietveld analysis. Angular-dispersive synchrotron X-ray powder diffraction experiments were performed using a diamond anvil cell and an imaging plate at BL-18C in the Photon Factory at KEK, Japan. Compression behavior is highly anisotropic and the c axis is approximately 2.5 times as compressible as the a axis (βa=0.004, βc=0.011?GPa?1). Because the refined fractional coordinate, z, of the O atom increases linearly with pressure, compression along the c axis is due to the shortening of the interlayer spacing. The compression mechanism shows no change up to the amorphization pressure and is basically the same as that of brucite, Mg(OH)2, observed below 10 GPa. The octahedral regularity of CaO6 approaches a regular configuration with pressure. The interlayer O…O distance is expected to be about 2.75 Å at the amorphization pressure and should affect hydrogen bonding.  相似文献   

5.
The high-pressure response of the cell parameters of calcite, CaCO3, has been investigated by single crystal X-ray diffraction. The unit cell parameters have been refined from 0 to 1.435?GPa, and the linear and volume compressibilities have been measured as β a =2.62(2)?×?10?3?GPa?1,β c =7.94(7)?×?10?3?GPa?1, β v =13.12?×?10?3?GPa?1. The bulk modulus has been obtained from a fit to the Birch-Murnaghan equation of state, giving K 0=73.46?±?0.27?GPa and V 0=367.789 ±?0.004?Å3 with K′=4. Combined with earlier data for magnesite, ankerite and dolomite, these data suggest that K 0 V 0 is a constant for the Ca-Mg rhombohedral carbonates.  相似文献   

6.
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7.
Elastic behavior and pressure-induced structural evolution of synthetic boron-mullite “Al5BO9” (a = 5.678(2) Å, b = 15.015(4) Å and c = 7.700(3) Å, space group Cmc21, Z = 4) were investigated up to 7.4 GPa by in situ single-crystal X-ray diffraction with a diamond anvil cell under hydrostatic conditions. No phase transition or anomalous compressional behavior occurred within the investigated P range. Fitting the P–V data with a truncated second-order (in energy) Birch-Murnaghan Equation-of-State (BM-EoS), using the data weighted by the uncertainties in P and V, we obtained: V 0 = 656.4(3) Å3 and K T0 = 165(7) GPa (β V0 = 0.0061(3) GPa?1). The evolution of the Eulerian finite strain versus normalized stress (f E–F E plot) leads to an almost horizontal trend, showing that a truncated second-order BM-EoS is appropriate to describe the elastic behavior of “Al5BO9” within the investigated P range. The weighted linear regression through the data points gives: F E(0) = 159(11) GPa. Axial compressibility coefficients yielded: β a  = 1.4(2) × 10?3 GPa?1, β b  = 3.4(4) × 10?3 GPa?1, and β c  = 1.7(3) × 10?3 GPa?1 (β a :β b :β c  = 1:2.43:1.21). The highest compressibilities observed in this study within (100) can be ascribed to the presence of voids represented by five-membered rings of polyhedra: Al1–Al3–Al4–Al1–Al3, which allow accommodating the effect of pressure by polyhedral tilting. Polyhedral tilting around the voids also explains the higher compressibility along [010] than along [001]. The stiffer crystallographic direction observed here might be controlled by the infinite chains of edge-sharing octahedra running along [100], which act as “pillars”, making the structure less compressible along the a-axis than along the b- and c-axis. Along [100], compression can only be accommodated by deformation of the edge-sharing octahedra (and/or by compression of the Al–O bond lengths), as no polyhedral tilting can occur. In addition, a comparative elastic analysis among the mullite-type materials is carried out.  相似文献   

8.
The equation of state of MgGeO3 perovskite was determined between 25 and 66 GPa using synchrotron X-ray diffraction with the laser-heated diamond anvil cell. The data were fit to a third-order Birch–Murnaghan equation of state and yielded a zero-pressure volume (V 0) of 182.2 ± 0.3 Å3 and bulk modulus (K 0) of 229 ± 3 GPa, with the pressure derivative (K′0 = (?K 0/?P) T ) fixed at 3.7. Differential stresses were evaluated using lattice strain theory and found to be typically less than about 1.5 GPa. Theoretical calculations were also carried out using density functional theory from 0 to 205 GPa. The equation of state parameters from theory (V 0 = 180.2 Å3, K 0 = 221.3 GPa, and K′0 = 3.90) are in agreement with experiment, although theoretically calculated volumes are systematically lower than experiment. The properties of the perovskite phase were compared to MgGeO3 post-perovskite phase near the observed phase transition pressure (～65 GPa). Across the transition, the density increased by 2.0(0.7)%. This is in excellent agreement with the theoretically determined density change of 1.9%; however both values are larger than those for the (Mg,Fe)SiO3 phase transition. The bulk sound velocity change across the transition is small and is likely to be negative [?0.5(1.6)% from experiment and ?1.2% from theory]. These results are similar to previous findings for the (Mg,Fe)SiO3 system. A linearized Birch–Murnaghan equation of state fit to each axis yielded zero-pressure compressibilities of 0.0022, 0.0009, and 0.0016 GPa?1 for the a, b, and c axis, respectively. Magnesium germanate appears to be a good analog system for studying the properties of the perovskite and post-perovskite phases in silicates.  相似文献   

9.
Single crystals of the garnet Mn2+ 3Mn3+ 2[SiO4]3 and coesite were synthesised from MnO2-SiO2 oxide mixtures at 1000°C and 9 GPa in a multianvil press. The crystal structure of the garnet [space group Ia3¯d, a=11.801(2) Å] was refined at room temperature and 100 K from single-crystal X-ray data to R1=2.36% and R1=2.71%, respectively. In contrast to tetragonal Ca3Mn3+ 2[GeO4]3 (space group I41/a), the high-pressure garnet is cubic and does not display an ordered Jahn-Teller distortion of octahedral Mn3+. A disordered Jahn-Teller distortion either dynamic or static is evidenced by unusual high anisotropic displacement parameters. The room temperature structure is characterised by following bond lengths: Si-O=1.636(4) Å (tetrahedron), Mn3+-O=1.995 (4) Å (octahedron), Mn2+-O=2.280(5) and 2.409(4) Å (dodecahedron). The cubic structure was preserved upon cooling to 100 K [a=11.788(2) Å] and upon compressing up to 11.8 GPa in a diamond-anvil cell. Pressure variation of the unit cell parameter expressed by a third-order Birch-Murnaghan equation of state led to a bulk modulus K 0=151.6(8) GPa and its pressure derivatives K′=6.38(19). The peak positions of the Raman spectrum recorded for Mn2+ 3Mn3+ 2[SiO4]3 were assigned based on a calderite Mn2+ 3Fe3+ 2[SiO4]3 model extrapolated from andradite and grossular literature data.  相似文献   

10.
Subsolidus phase relations for a K-doped lherzolite are investigated in the model system K2O–Na2O–CaO–FeO–MgO–Al2O3–SiO2–H2O at 1.5–6.0 GPa and 680–1,000°C. Phlogopite is ubiquitous and coexists with Ca-amphibole up to 3.2 GPa and 900°C. High-pressure phlogopites show a peculiar mineral chemistry dependent on pressure: e.g., at 5.5 GPa and 680°C, excess of Si (up to 3.4 apfu) coupled with deficiency in Al (as low as 0.58 apfu) and K + Na (as low as 0.97 apfu), suggest a significant amount of a talc/10 Å phase component ([v]XIISi1K?1Al ?1 IV , where [v]XII is interlayer vacancy). Mixed layering or solid solution relations between high-pressure phlogopites and the 10 Å phase, Mg3Si4O10(OH)2 nH2O, are envisaged. Phlogopite modal abundance, derived by weighted least squares, is maximum at high-pressure and relative low-temperature conditions and therefore along the slab–mantle interface (10.3 ± 0.7 wt.%, at 4.8 GPa, 680°C). In phlogopite-bearing systems, Ca-amphibole breaks down between 2.5 and 3.0 GPa, and 1,000°C, through the water conservative reaction 5(pa + 0.2 KNa?1) + 17en + 15phl = (10di + 4jd) + 5py + 12fo + 20(phl + 0.2 talc), governed by bulk composition and pressure-dependent variations of K/OH in K-bearing phases and as a result, it does not necessarily imply a release of fluid.  相似文献   

11.
A series of experiments was conducted on the decomposition of natural and chemically mixed chlorites to examine the stable hydrous phases in the MgO–FeO–Al2O3–SiO2–H2O (MFASH) system under 5–12 GPa and 700–1100 °C. The upper pressure and temperature limits of the stability region of chlorite are consistent with those observed in previous studies. The hydrous aluminum bearing pyroxene (phase HAPY) and Mg-sursassite (Sur) were observed just above the temperature stability region of chlorite (Chl); clinohumite (cHm) was observed coexisting with phase HAPY at 6 GPa and 800 °C and coexisting with the 23-Å phase at 7 GPa and 800 °C, which may suggest the transportation of water through Chl → (HAPY → cHm) → 23-Å phase along a relatively warm slab. The 23-Å phase has a wider stability region in the pure MASH system (up to 12 GPa and 1100 °C) than it does in the MFASH system (7–10 GPa, up to 1000 °C). The stability of the 23-Å phase beyond the chlorite breakdown pressure indicates that it may play an important role in transporting water into the deep Earth and even into the mantle transition zone.  相似文献   

12.
The crystal structures of natural jadeite, NaAlSi2O6, and synthetic kosmochlor, NaCrSi2O6, were studied at room temperature, under hydrostatic conditions, up to pressures of 30.4 (1) and 40.2 (1) GPa, respectively, using single-crystal synchrotron X-ray diffraction. Pressure–volume data have been fit to a third-order Birch–Murnaghan equation of state yielding V 0 = 402.5 (4) Å3, K 0 = 136 (3) GPa, and K 0 ′  = 3.3 (2) for jadeite and V 0 = 420.0 (3) Å3, K 0 = 123 (2) GPa and K 0 ′  = 3.61 (9) for kosmochlor. Both phases exhibit anisotropic compression with unit-strain axial ratios of 1.00:1.95:2.09 for jadeite at 30.4 (1) GPa and 1:00:2.15:2.43 for kosmochlor at 40.2 (1) GPa. Analysis of procrystal electron density distribution shows that the coordination of Na changes from 6 to 8 between 9.28 (Origlieri et al. in Am Mineral 88:1025–1032, 2003) and 18.5 (1) GPa in kosmochlor, which is also marked by a decrease in unit-strain anisotropy. Na in jadeite remains six-coordinated at 21.5 (1) GPa. Structure refinements indicate a change in the compression mechanism of kosmochlor at about 31 GPa in both the kinking of SiO4 tetrahedral chains and rate of tetrahedral compression. Below 31 GPa, the O3–O3–O3 chain extension angle and Si tetrahedral volume in kosmochlor decrease linearly with pressure, whereas above 31 GPa the kinking ceases and the rate of Si tetrahedral compression increases by greater than a factor of two. No evidence of phase transitions was observed over the studied pressure ranges.  相似文献   

13.
 The structural behavior of synthetic gahnite (ZnAl2O4) has been investigated by X-ray powder diffraction at high pressure (0–43 GPa) and room temperature, on the ID9 beamline at ESRF. The equation of state of gahnite has been derived using the models of Birch–Murnaghan, Vinet and Poirier–Tarantola, and the results have been mutually compared (the elastic bulk modulus and its derivatives versus P determined by the third-order Birch–Murnaghan equation of state are K 0=201.7(±0.9) GPa, K ′ 0=7.62(±0.09) and K ″ 0=−0.1022 GPa−1 (implied value). The compressibilities of the tetrahedral and octahedral bond lengths [0.00188(8) and 0.00142(5) GPa−1 at P=0, respectively], and the␣polyhedral volume compressibilities of the four-␣and␣sixfold coordination sites [0.0057(2) and 0.0041(2) GPa−1 at P=0, respectively] are discussed. Received: 15 January 2001 / Accepted: 23 April 2001  相似文献   

14.
The equation of state and crystal structure of pyrope were determined by single crystal X-ray diffraction under hydrostatic conditions to 33 GPa, a pressure that corresponds to a depth of about 900 km in the lower mantle. The bulk modulus K T0 and its pressure derivative K ' T0 were determined simultaneously from an unweighted fit of the volume data at different pressures to a third order Birch-Murnaghan equation of state. They are 171(2) GPa and 4.4(2), respectively. Over the whole pressure range, MgO8 polyhedra showed the largest compression of 18.10(8)%, followed by AlO6 and SiO4 polyhedra, with compression of 11.7(1)% and 4.6(1)%, respectively. The polyhedral bulk moduli for MgO8, AlO6 and SiO4 are 107(1), 211(11) and 580(24) GPa, respectively, with K ' T0 fixed to 4. Significant compression of up to 1.8(1)% in the very rigid Si−O bonding in pyrope could be detected to 33 GPa. Changes in the degree of polyhedral distortion for all three types of polyhedra could also be observed. These changes could be found for the first time for AlO6 and SiO4 in pyrope. It seems that the compression of pyrope crystal structure is governed by the kinking of the Al−O−Si angle between the octahedra and tetrahedra. No phase transition could be detected to 33 GPa. Received: 24 March 1997 / Revised, accepted: 29 July 1997  相似文献   

15.
 Synthetic Zn-ferrite (ideally ZnFe2O4; mineral name: franklinite) was studied up to 37 GPa, by X-ray powder diffraction at ESRF (Grenoble, France), on the ID9 beamline; high pressure was achieved by means of a DAC. The P-V equation of state of franklinite was investigated using the Birch-Murnaghan function, and the elastic properties thus inferred [K0 = 166.4(±3.0) GPa K0 ′ = 9.3(±0.6) K0 ″ = −0.22 GPa−1] are compared with earlier determinations for MgAl-spinel and magnetite. The structural behaviour of Zn-ferrite as a function of pressure was studied by Rietveld refinements, and interpreted in the light of a phase transition from spinel to either CaTi2O4- or MnFe2O4-like structure; this transformation occurs above 24 GPa. Received: 15 March 1999 / Accepted: 22 April 2000  相似文献   

16.
Partitioning of Ni2+, Co2+, Fe2+, Mn2+ and Mg2+ between olivine and silicate melts has been determined near the join (Mg0.5·-Fe0.5)2SiO4-K2O 4SiO2 and for seven different basaltic compositions. The experiments were made at 1 atm total pressure, 1500-1100°C, and under moderate to reducing oxygen fugacities. The concentration factor, defined as KMO = (MO)ol/(MO)liq (molar ratio), increases markedly for all the cations studied as the olivine component of the liquid decreases. Much of the increase in KMO is considered as due to the compositional effect of the coexisting liquid: the temperature effect on KMO is probably opposite to the compositional effect (KMO decreases as temperature decreases).The partition coefficient KMO-MgO = (MO/MgO)ol/(MO/MgO)liq for the reaction, Mol2+ + Mgliq2+ = Mliq2+ + Mgol2+. is relatively constant over a wide range of SiO2 content of the liquid, except in the case of Ni2+. The partition coefficients have similar ranges both in synthetic and natural rock systems: KNiO-MgO = 1.8–3.0, KCoO-MgO = 0.6–0.8, KFeO-MgO = 0.27–0.38, and KMnO-MgO = 0.23–0.32. There is a systematic variation in the partition coefficient KMO-MgO with the composition of liquid; KMO-MgO increases with increasing SiO2 content of melt. The partition coefficients for Co2+, Fe2+ and Mn2+ are useful to test the equilibration of olivine with magma of a wide compositional range.  相似文献   

17.
Hydrogen site positions and occupancy in the crystal structure of dense hydrous magnesium silicate (DHMS) phase E were determined for the first time by pulsed neutron powder diffraction. A fully deuterated pure phase E powder sample, which had space group \(R\overline{3} m\) and lattice parameters of a = 2.97065(8) Å and c = 13.9033(4) Å, was synthesized at 15 GPa and 1100 °C. Through quantitative evaluation of refined structure parameters obtained with sufficient spatial resolution and very high signal-to-background ratio, we conclude that the O–D dipoles in the refined phase E structure are tilted by 24° from the direction normal to the layers of edge-shared MgO6 octahedra (octahedral layers). The tilted dipole structure of phase E is in remarkable contrast to that of brucite, Mg(OH)2, which has dipoles exactly normal to the octahedral layer. This contrast exists because the O–Si–O bonding unique in the phase E structure connects two adjacent octahedral layers and thereby reduces the interlayer O···O distance. This shrinkage of the interlayer distance induces the tilting of the O–D dipole and also generates unique O–D···O hydrogen bonding connecting all the layers in the phase E structure.  相似文献   

18.
Synchrotron single-crystal X-ray diffraction experiments at high-pressure and high-temperature conditions were performed up to 20 GPa and 573.0(2) K on a fully ordered stoichiometric dolomite and a partially disordered stoichiometric dolomite [order parameter, s = 0.26(6)]. The ordered dolomite was found to be stable up to approximately 14 GPa at ambient temperature and up to approximately 17 GPa at T = 573.0(2) K. The P–V data from the ambient temperature experiments were analysed by a second-order Birch–Murnaghan equation-of-state giving K 0 = 92.7(9) GPa for the ordered dolomite and K 0 = 92.5(8) GPa for the disordered dolomite. The high-temperature data, collected for the ordered sample, were fitted by a third-order Birch–Murnaghan equation-of-state resulting in K 0 = 95(6) GPa and K′ = 2.6(7). In order to compare the three experiments results, a third-order Birch–Murnaghan equation-of-state was also calculated for the ambient temperature experiments giving K 0 = 93(3) GPa, K′ = 3.9(6) for the ordered dolomite and K 0 = 92(3) GPa, K′ = 4.0(4) for the disordered dolomite. The derived axial moduli show that dolomite compresses very anisotropically, being the c-axis approximately three times more compressible than the a-axis. The axial compressibility increases as T increases, and the a-axis is the most temperature-influenced axis. On the contrary, axial compressibility is not influenced by disordering. Structural refinements at different pressures show that Ca and Mg octahedra are almost equally compressible in the ordered dolomite with K(CaO6) = 109(4) GPa and K(MgO6) = 103(3) GPa. On the contrary, CaO6 compressibility is reduced and MgO6 compressibility is increased in the disordered crystal structure where K(CaO6) = 139(4) GPa and K(MgO6) = 89(4) GPa. Disordering is found to increase CaO6 and to decrease MgO6 bond strengths, thus making stiffer the Ca octahedron and softer the Mg octahedron. Cation polyhedra are distorted in both ordered and disordered dolomites and they increase in regularity as P increases. Ordered dolomite approaches regularity at approximately 14 GPa. The increase in regularity of octahedra in the disordered dolomite is strongly affected by the very slow regularization of MgO6 with respect to CaO6. The phase transition to the high-pressure polymorph of dolomite (dolomite-II), which is driven by a significant increase in the regularity of both cations polyhedra and mineral crystal structure, occurs in the ordered dolomite at ambient temperature at approximately 14 GPa; whereas no clear evidences of phase transition were observed as regards the disordered crystal structure.  相似文献   

19.
The elastic and structural behaviour of the synthetic zeolite CsAlSi5O12 (a = 16.753(4), b = 13.797(3) and c = 5.0235(17) Å, space group Ama2, Z = 2) were investigated up to 8.5 GPa by in situ single-crystal X-ray diffraction with a diamond anvil cell under hydrostatic conditions. No phase-transition occurs within the P-range investigated. Fitting the volume data with a third-order Birch–Murnaghan equation-of-state gives: V 0 = 1,155(4) Å3, K T0 = 20(1) GPa and K′ = 6.5(7). The “axial moduli” were calculated with a third-order “linearized” BM-EoS, substituting the cube of the individual lattice parameter (a 3, b 3, c 3) for the volume. The refined axial-EoS parameters are: a 0 = 16.701(44) Å, K T0a = 14(2) GPa (βa = 0.024(3) GPa?1), K′ a = 6.2(8) for the a-axis; b 0 = 13.778(20) Å, K T0b = 21(3) GPa (βb = 0.016(2) GPa?1), K′ b = 10(2) for the b-axis; c 0 = 5.018(7) Å, K T0c = 33(3) GPa (βc = 0.010(1) GPa?1), K′ c = 3.2(8) for the c-axis (K T0a:K T0b:K T0c = 1:1.50:2.36). The HP-crystal structure evolution was studied on the basis of several structural refinements at different pressures: 0.0001 GPa (with crystal in DAC without any pressure medium), 1.58(3), 1.75(4), 1.94(6), 3.25(4), 4.69(5), 7.36(6), 8.45(5) and 0.0001 GPa (after decompression). The main deformation mechanisms at high-pressure are basically driven by tetrahedral tilting, the tetrahedra behaving as rigid-units. A change in the compressional mechanisms was observed at P ≤ 2 GPa. The P-induced structural rearrangement up to 8.5 GPa is completely reversible. The high thermo-elastic stability of CsAlSi5O12, the immobility of Cs at HT/HP-conditions, the preservation of crystallinity at least up to 8.5 GPa and 1,000°C in elastic regime and the extremely low leaching rate of Cs from CsAlSi5O12 allow to consider this open-framework silicate as functional material potentially usable for fixation and deposition of Cs radioisotopes.  相似文献   

20.
Crystals of sodium trisilicate (Na2Si3O7) have been grown in the presence of melt at 9 GPa, 1200 °C using the MA6/8 superpress at Edmonton, and the X-ray structure determined at room pressure (R=2.0%). Na2Si3O7 is monoclinic with a=8.922(2) Å, b= 4.8490(5) Å, c=11.567(1) Å, β=102.64(1)° (C2/c), D x = 3.295 g·cm-3. Silicon occurs in both tetrahedral and octahedral coordination ([6]Si∶[4]Si = l∶2). The SiO4 tetrahedra form a diorthosilicate [Si2O7] group and are linked by the isolated SiO6 octahedra via shared corners into a framework of 6-membered ([4]Si-[4]Si-[6]Si[4]Si-[4] Si-[6]Si) and 4-membered ([4]Si-[6]Si-[4]Sr-[6]Si) rings: 〈[6]Si-O〉=1.789 Å, 〈[4]Si-O〉= 1.625 Å, [4]Si-O-[4]Si=132.9° and the bridging oxygen is overbonded (s = 2.22). Channels parallel to b-axis and [110] accommodate Na in irregular 6-fold coordination: 〈Na-O〉 = 2.511 Å.  相似文献   

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