High-resolution X-ray Powder Diffraction Research Articles

High Resolution X-ray Diffraction Studies of the Natural Minerals of Gas Hydrates and Occurrence of Mixed Phases

The types and concentrations of gas hydrates collected from four different geological sites were analyzed using high-resolution angular dispersive X-ray powder diffraction, with synchrotron radiation as the source. Measurements were taken across a temperature range of 80 to 300 K and a pressure range of 0.1 to 80 MPa. All four gas hydrate samples showed the presence of three mixed crystal structures: structures I, II, and H. Additionally, the ice Ih structure was inherently present in all the natural gas hydrate minerals. The variation in the types and concentrations of gas hydrates can be attributed to the diversity of natural gases at different geographic locations.

Structure-Photoluminescence Relationship in Ce3+-Doped K5Y(P2O7)2 and Its Sensitization to Dy3+ with Enhanced White Light Emission.

From a fundamental point of view, the structure-photoluminescence relationship is vitally important for developing efficient phosphors and rationally improving their performances. In this work, Rietveld refinements on high-resolution powder X-ray diffraction (XRD) data were conducted to verify the Ce3+ distribution in K5Y(P2O7)2 (KYPO). Ce3+ ions are located at both M1 and M2 sites, with occupation factors of 0.31(2) and 0.19(2), respectively. Importantly, the crystal field strength (CFS) is stronger at the former site due to the larger bond valence sum. Correspondingly, the Ce3+ emission can be deconvoluted into four Gaussian-type bands centered at ∼353, ∼383, ∼343, and ∼369 nm, where the former two belong to Ce3+ at the M1 site and the latter two are assigned to Ce3+ at the M2 site. Ce3+ in KYPO is a highly efficient activator, with optimal internal and external quantum efficiencies of 98.9 and 74.6%, respectively, and was thus utilized to sensitize the Dy3+ emission. Indeed, energy transfer from Ce3+ to Dy3+ was confirmed by fluorescent decay curves for Ce3+/Dy3+ codoped KYPO, and the mechanism was supposed to be dominated by dipole-dipole interactions. Indeed, it can be pumped by a 310 nm LED chip and emits a bright white light. Ce3+ photoluminescence exhibits high resistance to thermal quenching, and it can be further enhanced by codoping Dy3+, i.e. the emission intensity remains 96.3% at 423 K.

Crystal structure, Chemical Bonding, and Magnetism of α-Fe6Ga5: How Local Interactions Shape the Structure and Properties of Intermetallic Compounds.

α-Fe6Ga5 was synthesized from the elements as a polycrystalline powder. Its crystal structure was redetermined by high-resolution powder X-ray diffraction, which showed a complex monoclinic structure of the Fe6Ge5 type. The determined lattice parameters (a = 10.08380(6) Å, b = 7.97071(5) Å, c = 7.70489(5) Å, and β = 108.3062(2)°) differ notably from the previous reports. Despite possessing the same structure type as Fe6Ge5, α-Fe6Ga5 displays several distinctive features, such as short Ga-Ga bonds and distorted Fe layers. According to magnetization measurements, α-Fe6Ga5 is a soft ferromagnet with a high Curie temperature of 760 K, which is in stark contrast to the antiferromagnetic behavior of Fe6Ge5 reported in the literature. The electronic structure of α-Fe6Ga5 was studied theoretically using density functional theory-calculations, which showed the pronouncedly covalent character of the short Fe-Ga and Ga-Ga bonds. Similar calculations were performed for Fe6Ge5, which revealed stronger Fe-Ge interactions, which preclude the formation of short Ge-Ge bonds. In both cases, the theoretical calculations showed ferromagnetic instability, which leads to ferromagnetic ordering only in the case of α-Fe6Ga5, likely due to the different nature of Fe-Ga-Fe and Fe-Ge-Fe superexchange interactions.

Synthesis, Structure, and Properties of Nontrivial Iridium(III) Complexes Based on Anthracene-Decorated Benzimidazole Ligand.

Reactions of iridium trichloride hydrate with bulky 2-(9-anthracenyl)-1-phenyl-benzimidazole (anbi) in the presence of N-donor ligands afforded a number of unique noncyclometalated complexes, while attempts to prepare a common μ-chloro-bridged bis-cyclometalated dimer systematically gave a monocyclometalated complex cis-[Ir(C,N-anbi)(N-anbi)Cl2] instead. The obtained complexes were characterized by 1H NMR, high-resolution mass spectrometry, single-crystal and powder X-ray diffraction, UV-vis spectroscopy, and cyclic voltammetry. The noncyclometalated complexes fac-[Ir(N-anbi)(N^N)Cl3)], where N^N are 4,4'-disubstituted 2,2'-bipyridines, are octahedral and contain the anthracene and 2,2'-bipyridine units in a close cofacial arrangement. These complexes were found to be exceptionally inert to the chloride ligand exchange even in the presence of silver triflate, forming a rare trinuclear Ir-μ-Cl3-Ag-μ-Cl3-Ir structure instead. In the monocyclometalated complex, the Ir(III) ion is pentacoordinated in a rare square-pyramidal geometry, where the bulky anthracene fragment is involved in the steric shielding of the metal center. This is in line with the results of gas-phase density functional theory calculations, demonstrating that the experimentally observed structure is energetically most preferable. The monocyclometalated complex is deeply colored due to intense charge-transfer absorption bands in the range 450-650 nm with ε = 2000-5000 M-1 cm-1, superior to the noncyclometalated complexes. The synthesis, structures, and properties of the new complexes are discussed in the context of the related mono-, bis-, and noncyclometalated iridium(III) compounds.

Quantifying the Hydration-Dependent Dynamics of Cu Migration and Activity in Zeolite Omega for the Partial Oxidation of Methane.

Copper-exchanged zeolite omega (Cu-omega) is a potent material for the selective conversion of methane-to-methanol (MtM) via the oxygen looping approach. However, its performance exhibits substantial variation depending on the operational conditions. Under an isothermal temperature regime, Cu-omega demonstrates subdued activity below 230 °C, but experiences a remarkable increase in activity at 290 °C. Applying a high-temperature activation protocol at 450 °C causes a rapid deactivation of the material. This behavioral divergence is investigated by combining reactivity studies, neutron diffraction and in situ high-resolution anomalous X-ray powder diffraction (HR-AXRPD), as well as electron paramagnetic resonance spectroscopy, to reveal that the migration of Cu throughout the framework is the primary cause of these behaviors, which in turn is predominantly governed by the degree of hydration of the system. This work suggests that control over the Cu migration throughout the zeolite framework may be harnessed to significantly increase the activity of Cu-omega by generating more active sites for the MtM conversion. These results underscore the power of in situ HR-AXRPD for unraveling the behavior of materials under reaction conditions and suggest that a re-evaluation of Cu-zeolites priorly deemed inactive for the MtM conversion across a broader range of conditions and looping protocols may be warranted.

Al-Si Order and Chemical Composition Model across Scapolite Solid Solutions with Evidence from Rietveld Structure Refinements

Scapolite forms solid solutions between the end members marialite, Na4[Al3Si9O24]Cl = Me0, and meionite, Ca4[Al6Si6O24]CO3 = Me100. Al-Si order and chemical composition models are proposed for the scapolite solid solutions. These models predict the chemical composition, Al-Si order, and average <T–O> distances between Me0–Me100. These models are based on the observed order of clusters and on two solid solutions that meet at Me75 coupled with predicted chemical compositions and <T–O> distances. The [Na4·Cl]3+ and [NaCa3·CO3]5+ clusters are ordered between Me0–Me75, whereas the clusters [NaCa3·CO3]5+ and [Ca4·CO3]6+ are disordered from Me75–Me100. To confirm the structural model, the crystal structure of 27 scapolite samples between Me6–Me93 has been obtained using synchrotron high-resolution powder X-ray diffraction (HRPXRD) data and Rietveld structure refinements. The structure was refined in space group P42/n for all the samples. The <T–O> distances indicate that the T1 (=Si), T2 (=Al), and T3 (=Si) sites are completely ordered at Me37.5, where the 1:1 ratio of [Na4·Cl]3+:[NaCa3·CO3]5+ clusters are ordered and gives rise to antiphase domain boundaries (APBs) based on Cl-CO3 order instead of Al-Si order. The presence of APBs based on Cl-CO3 order and cluster order indicate that neither space group P42/n nor I4/m are correct for the structure of scapolite, but the lower symmetry space group P42/n is a good approximation for modeling the average structure of scapolite. The complete Al-Si order at Me37.5 changes in a regular and predictable manner toward the end members: Me0, Me75, and Me100. The observed unit cell and several structural parameters show a discontinuity at Me75, where the series is divided into two. There is no structural evidence to support any phase transition in the scapolite series. The T1 site contains only Si from Me0–Me37.5; from Me37.5–Me100, Al atoms enter the T1 site and the <T1–O> distance increases linearly to Me100.

Effects of Fe substitution for Mn on structural, magnetic and magnetocaloric properties of TbMn2-xFexSi2

The structural and magnetic properties of TbMn2-xFexSi2 compounds (x = 0.0–0.4) have been investigated in details by high-resolution synchrotron x-ray and neutron powder diffraction, specific heat, and dc magnetization measurements. The replacement of Fe for Mn in TbMn2-xFexSi2 does not change the crystal structure but leads to a significant contraction of the unit cell (dV/dx ∼ - 6 Å3) and modification of three magnetic phase transition temperatures – the Curie temperatures Tc1, Tc2 and the Néel temperature TN. For example, the Tc1, Tc2 and TN values of TbMn2Si2 decrease from Tc1 = 50 K, Tc2 = 64 K and TN = 500 K to Tc1 = 27 K, Tc2 = 37 K and TN = 440 K for TbMn1.6Fe0.4Si2. Detailed neutron diffraction investigations have allowed us to determine the magnetic structures and construct the magnetic phase diagram as well as confirm the presence of magnetoelastic coupling effects. The significantly different responses of Tc1 and Tc2 to applied magnetic fields (e.g. dTc1/dB = 0.52 K/T and dTc2/dB = 4.7 K/T for TbMn1.6Fe0.4Si2), leads to expansion of the temperature region (ΔT = Tc2- Tc1) for the canted ferromagnetic state Fmc-ii between Tc1 and Tc2. In the case of TbMn1.6Fe0.4Si2, ΔT increases from ΔT = 9 K for applied magnetic field B = 0.2 T to ΔT = 36 K for B = 6 T, resulting in plateau-like behaviour of magnetic entropy change and enhances the relative cooling power (RCP) in this system. Under a change of magnetic field of 0 T – 5 T, the maximum value of the magnetic entropy changes -ΔSmax and adiabatic temperature change, ΔTad are derived to be -ΔSmax = 13.1 J/kg K and ΔTad = 8.4 K with the RCP = 411 J/kg for x=0.4 sample. The plateau-like magnetocaloric effect and relatively large RCP make these materials potentially suitable for application in cryogenic magnetic refrigeration.

Synthesis and Physical Properties of the Misfit Layered Compound (EuS)1.13(NbSe2)2.

A new misfit layered compound with the stoichiometry (EuS)1+δ(NbSe2)2 (δ ≈ 0.13) has been successfully synthesized. High-resolution transmission electron microscopy and powder X-ray diffraction confirm the misfit structure with (EuS)-(EuS) spacing of 18.30(1) Å. Magnetization, electrical resistivity, heat capacity, and thermal transport measurements show that the material is a heavily doped semiconductor or poor metal with a low thermal conductivity of ∼1 W/m K and an antiferromagnetic ordering transition at TN = 4.7 K. In contrast to the parent materials, the misfit is neither ferromagnetic nor superconducting down to T = 0.4 K. We find evidence of a field-driven transition to a ferromagnetic state due to reorientation of ferromagnetic EuS layers at μoH = 0.5 T at T = 2 K.

Similarities and differences in the ordering at short and long ranges in a NaNbO3 based Pb-free smart system: a key to functional properties

In this study, we have investigated the crystal structure of the solid solution of antiferroelectric NaNbO3(NN) with ferroelectric Ba0.9Ca0.1TiO3(BCT), i.e. (1−x)NN- xBCT for 0⩽x⩽1.0 using High-resolution powder x-ray diffraction (HR-XRD) data, dielectric measurements in conjunction with Raman spectroscopic studies. The investigation of long-range structural phase transitions as a function of composition(x) using x-ray diffraction is complemented by short-range structural insights from Raman spectroscopy. The incorporation of BCT disrupts the delicate antiferroelectric ordering of NN and stabilizes various ferroelectric phases with increasing BCT content(x). At x = 0.10, the simultaneous presence of two ferroelectric phases viz., Pmc21 and Amm2, results in a threefold rise in remanent polarization compared to off-boundary compositions. The composition with higher BCT content (i.e. x⩾0.50 ) has shown the anomalous existence of two long-range cubic structures, both of which are characterized by Pm 3¯ m space group. In spite of having a two-phase long-range centrosymmetric structure, we have observed a slim Polarization vs. Electric field(P-E) hysteresis loop for 0.50⩽x⩽0.80 . This contrapositive behavior (i.e. hysteresis loop in a centrosymmetric structure) has been attributed to the correlations among local static polar distortions of rhombohedral type ascertained using Raman spectroscopy. The coexistence of two ferroelectric phases at room temperature(for x = 0.10) and a slim hysteresis loop (for 0.50⩽x⩽0.80 ) make these compositions potential ingredients for applications in ferroelectric memory and energy storage devices.

Temperature-dependent synchrotron XRD study and electrical properties of the (1-x)BZT-(x)BCT lead-free piezoceramics

In recent years, researchers have shown the feasibility of the BZT-xBCT lead-free piezoelectric ceramics for using in various applications such as actuator, energy harvester, high-frequency ultrasonic transducer, etc. However, little evidence of temperature-dependent electrical properties of the BZT-xBCT ceramic was found. Moreover, some researchers have utilized Raman spectroscopy to observe the phase transition of the BZT-xBCT ceramic, but the Raman spectra of ferroelectric polymorphic phases are almost identical and hard to distinguish. In contrast, synchrotron radiation exhibits a high degree of monochromatization and collimation with smaller wavelength than x-ray tubes, resulting in the improvement of resolution for identifying the overlapping peaks. Therefore, this work aims to determine phase coexistence of the BZT-xBCT ceramic near phase boundary region by using high-resolution synchrotron x-ray powder diffraction in comparison with the temperature-dependent electrical properties. This work found that the occurrence of thermally-induced polymorphic phase transformations for the BZT-xBCT ceramics plays a significant role in the observed temperature-dependent electrical properties. Moreover, this work observed a trace of surface damaged layer (the presence of low-angle shoulder in the synchrotron XRD profiles) from mechanical grinding during sample preparation for XRD measurement, which has not previously been found in the BZT-xBCT ceramics. These finding will help to better understand the temperature-dependent functional properties of the BZT-xBCT ceramic for transferring into practical applications.

Synthesis and Spectroscopic Characterization of Schiff Base Metal Complexes, Biological Activity, and Molecular Docking Studies.

New cobalt(II), copper(II), and zinc(II) Schiff metal complexes were synthesized by the condensation reaction of 4-nitrobenzene-1,2-diamine with 3-4-(diethylamino)-2-hydroxybenzaldehyde. Fourier transform infrared, nuclear magnetic resonance, ultraviolet-visible, electron paramagnetic resonance, and high-resolution electrospray ionization mass spectrometry and powder X-ray diffraction were used to characterize the synthesized H2L and its metal complexes. Conductance measurements, magnetic moment estimation, and metal estimation have all been determined and discussed. The electrochemical properties of the synthesized compounds have been determined and discussed using cyclic voltammetry. The molecular structures of H2L and its metal complexes have been optimized using the B3LYP functional and the 6-31G (d,p) basis set, and their parameters have been discussed. The quantum chemical properties of these synthesized compounds have been predicted through charge distribution and molecular orbital analysis. The biological properties of the synthesized compounds' antioxidant, antifungal, and antibacterial activity have been studied and discussed. Furthermore, H2L and its complexes have been docked with HER2-associated target proteins in breast cancer.

Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN2 and CaHfN2.

Recent computational studies have predicted many new ternary nitrides, revealing synthetic opportunities in this underexplored phase space. However, synthesizing new ternary nitrides is difficult, in part because intermediate and product phases often have high cohesive energies that inhibit diffusion. Here, we report the synthesis of two new phases, calcium zirconium nitride (CaZrN2) and calcium hafnium nitride (CaHfN2), by solid state metathesis reactions between Ca3N2 and MCl4 (M = Zr, Hf). Although the reaction nominally proceeds to the target phases in a 1:1 ratio of the precursors via Ca3N2 + MCl4 → CaMN2 + 2 CaCl2, reactions prepared this way result in Ca-poor materials (CaxM2-xN2, x < 1). A small excess of Ca3N2 (ca. 20 mol %) is needed to yield stoichiometric CaMN2, as confirmed by high-resolution synchrotron powder X-ray diffraction. In situ synchrotron X-ray diffraction studies reveal that nominally stoichiometric reactions produce Zr3+ intermediates early in the reaction pathway, and the excess Ca3N2 is needed to reoxidize Zr3+ intermediates back to the Zr4+ oxidation state of CaZrN2. Analysis of computationally derived chemical potential diagrams rationalizes this synthetic approach and its contrast from the synthesis of MgZrN2. These findings additionally highlight the utility of in situ diffraction studies and computational thermochemistry to provide mechanistic guidance for synthesis.

Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients.

The crystal structure of a new 1:1 cocrystal of carbamazepine and S-naproxen (C15H12N2O·C14H14O3) was solved from powder X-ray diffraction (PXRD). The PXRD pattern was measured at the high-resolution beamline CRISTAL at synchrotron SOLEIL (France). The structure was solved using Monte Carlo simulated annealing, then refined with Rietveld refinement. The positions of the H atoms were obtained from density functional theory (DFT) ground-state calculations. The symmetry is orthorhombic with the space group P212121 (No. 19) and the following lattice parameters: a = 33.5486 (9), b = 26.4223 (6), c = 5.3651 (10) Å and V = 4755.83 (19) Å3.

Na2[Pd(saccharinate)4]: A new phosphine-free water-soluble catalyst with singular structure for modification of ribose nucleosides at room temperature

The easy synthesis of the anionic palladium catalyst containing saccharinate as only ligand Na2[Pd(saccharinate)4] (I), starting from either Na2[PdCl4] or Pd(AcO)2, is reported here, together with its complete characterization. It includes high resolution powder X-ray diffraction pattern obtained on a synchrotron source, subsequent elucidation of the crystal structure, and structural refinement using the Rietveld method. The structure consists of linear chains that are linked by non-covalent interactions, and results in a porous structure with channels. This air and light water-soluble complex has shown an outstanding performance for room temperature Pd-catalyzed Suzuki functionalization of the purine base in unprotected nucleosides, improving the best results reported to date.

Biphenyl tetracarboxylic acid-based metal-organic frameworks: a case of topology-dependent thermal expansion.

The large inherent flexibility and highly modular nature of metal-organic frameworks (MOFs) make them ideal candidates for the study of negative thermal expansion (NTE). Among diverse organic ligands, the biphenyl unit, which can unrestrictedly rotate along its C-C single bond, can largely enhance the structural flexibility. Herein, we explored the thermal expansion behaviors of four indium biphenyl tetracarboxylates (BPTCs). Owing to the different dihedral angles of BPTC ligands and coordination mode of In3+, they show distinct topologies: InOF-1 (nti), InOF-2 (unc), InOF-12 (pts) and InOF-13 (nou). Intriguingly, it is found that the thermal expansion is highly dependent on the specific topology. The MOFs featuring mononuclear nodes show normal positive thermal expansion (PTE), and the magnitudes of coefficients follow the trend of InOF-2 < InOF-12 < InOF-13, inversely related to averaged molecular volumes. In contrast, the InOF-1, composed of a 1D chain of corner-shared InO6 octahedrons, shows pronounced NTE. Detailed high-resolution synchrotron powder X-ray diffraction and lattice dynamic analyses shed light on the fact that NTE in the InOF-1 is a synergy effect of the spring-like distortion of the inorganic 1D helical chain and twisting of the BPTC ligands. The present work shows how the topological arrangement of building blocks governs the thermal expansion behaviors.

ISODISTROTLaMTeO6 (M = Ga3+ and Mn3+): the critical role of electronic configuration and cation ordering in crystal structures.

In this work, PbSb2O6-type oxides LaMTeO6 (M = Ga3+ and Mn3+) were synthesized and structurally characterized by Rietveld refinements against high-resolution X-ray powder diffraction data. The Ga3+/Te6+ partial ordering within the honeycomb-like two-dimensional [GaTeO6]3- anionic layer leads to the loss of the inversion center between Ga3+ and Te6+; however the inversion center on the 3̄-roto-inversion axis is preserved, thereby resulting in a 2-fold PbSb2O6-type superstructure by doubling the c-axis associated with a structural symmetry descending from the original P3̄1m to P3̄1c symmetry. In contrast, LaMnTeO6 (P21/c) adopts a monoclinically distorted 4-fold superstructure with lattice dimensions of a ≈ aH, b ≈ √3aH, c ≈ 2cH, where aH and cH represent the lattice parameters of trigonal PbSb2O6. The formation of this P21/c-superstructure is attributed to the combination of complete Mn3+/Te6+ ordering and the first-order Jahn-Teller distortion of Mn3+ with the electronic configuration of d4. Such a monoclinic distortion can effectively lift the Mn3+ spin moments arranged on the triangular sublattice, resulting in a sharp peak for antiferromagnetic transition, which is in stark contrast to subtle magnetic transitions for PbSb2O6-type tellurates AMn(VI)TeO6 (A = alkaline earth and Pb2+) and LnCrTeO6 (Ln = rare earth) with higher structural symmetry. Our findings highlight that the electronic configuration effects of M-cations play a critical role in controlling the structure symmetry of LaMTeO6, providing a strategy to fine-tune the crystal structures and physical properties.

A-Site Cation Disorder in SrxBa1-xNb2O6 (x = 0.25, 0.33, 0.50, 0.61) Studied by High-Resolution Resonant X-ray Powder Diffraction.

The dielectric and ferroelectric properties of SrxBa1-xNb2O6 (SBN, 0.2 < x < 0.8) are known to be affected by the Sr fraction and can be further controlled by various quenching schemes. Changes in A-site cation configuration are believed to be linked to these changes in properties. In this work, we study the A-site cation disorder in SBN by the use of high-resolution resonant X-ray powder diffraction. The experimental results show that the larger Ba2+ is found exclusively on the larger A2 site, while Sr2+ is found on both the A1 and A2 sites, with an increasing amount on A2 with an increasing Sr fraction. At elevated temperatures, a small migration of Sr2+ from A1 to A2 is observed for SBN50 and SBN61. Linking this change in occupancies to changes in the average cation size on the A1 and A2 sites allows for rationalization of the property changes observed for quenched samples. Furthermore, SBN25 is shown to deviate from the tetragonal P4bm structure and is found to be orthorhombic with a Cmm2 structure.

Phases study for AgNb(Ta,W)O3 lead-free antiferroelectric ceramics

Uncovering lead-free materials with an exceptionally high recoverable energy density is vital for the creation of future pulse power capacitors. This study determined that introducing Tungsten (W) and Tantalum (Ta) into the Nb-site of AgNbO3 lead-free antiferroelectric ceramics, while offsetting this with vacancies at the Ag-site, can effectively maintain the electrical homogeneity. Additionally, employing this co-doping approach can secure the antiferroelectric phases by lowering the necessary temperatures for M1-M2 and M2-M3 phase transitions. This may prove advantageous in the creation of novel AgNbO3-based energy storage ceramics. The use of in-situ high-resolution synchrotron powder x-ray diffraction (SPXD) at varying temperatures revealed for the first time that in 10 at% W doped AgNbO3, the M1 and M2 phases in the temperature range of −193 to ∼150 °C are more appropriately fitted as the non-polar Pbcm space group, whereas the M3 phase aligns with the mixed of non-polar Pbcm and polar Pmc21 space groups.

Revisiting the structures and phase transitions of Ba2NaNb5O15.

The room-temperature and low-temperature structure(s) of Ba2NaNb5O15 (BNN) have been debated since the structure was proposed in the 1960s. This work revisits the structures and phase transitions of BNN, combining high-resolution X-ray and neutron powder diffraction with density functional theory calculations. Temperature-dependent high-resolution X-ray powder diffraction patterns are collected from 4 to 918 K, and sequential batch Rietveld refinement using a symmetry mode approach to describe the structure is used to extract the main structural changes as a function of temperature. The data show that the average structure of BNN is best described by the Ama2 space group, and no other structural phase transitions were observed below the ferroelastic transition. The symmetry mode analysis, combining results from diffraction and density functional theory, shows significant octahedral tilting and corrugations of both the A1 and A2 sites along the c direction. A strong correlation between the spontaneous strain and the octahedral tilting was observed, and a potential connection with emerging microstructure at low temperatures is proposed, all enabled by the symmetry mode approach used in this work.

Investigation of CO2 adsorption on a selection of zeolites by combining in situ high-resolution powder X-ray diffraction, isotherm modeling and simulation

Investigation of CO₂ adsorption on a selection of zeolites by combining <i>in situ</i> high-resolution powder X-ray diffraction, isotherm modeling and simulation