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Register a new userTables of crystallographic properties of double antisymmetry space groups
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Tables of crystallographic properties of double antisymmetry space groups, including symmetry element diagrams, general position diagrams, and positions, with multiplicities, site symmetries, coordinates, spin and roto vectors are presented.
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Rotation-reversal symmetry was recently introduced to generalize the symmetry classification of rigid static rotations in crystals such as tilted octahedra in perovskite structures and tilted tetrahedral in silica structures. This operation has important implications for crystallographic group theory, namely that new symmetry groups are necessary to properly describe observations of rotation-reversal symmetry in crystals. When both rotation-reversal symmetry and time-reversal symmetry are considered in conjunction with space group symmetry, it is found that there are 17,803 types of symmetry, called double antisymmetry, which a crystal structure can exhibit. These symmetry groups have the potential to advance understanding of polyhedral rotations in crystals, the magnetic structure of crystals, and the coupling thereof. The full listing of the double antisymmetry space groups can be found in the supplemental materials of the present work and online at our website: http://sites.psu.edu/gopalan/research/symmetry/
Distortions are ubiquitous in nature. Under perturbations such as stresses, fields, or other changes, a physical system reconfigures by following a path from one state to another; this path, often a collection of atomic trajectories, describes a distortion. Here we introduce an antisymmetry operation called distortion reversal, 1*, that reverses a distortion pathway. The symmetry of a distortion pathway is then uniquely defined by a distortion group involving 1*; it has the same form as a magnetic group that involves time reversal, 1. Given its isomorphism to magnetic groups, distortion groups could potentially have commensurate impact in the study of distortions as the magnetic groups have had in the study of magnetic structures. Distortion symmetry has important implications for a range of phenomena such as structural and electronic phase transitions, diffusion, molecular conformational changes, vibrations, reaction pathways, and interface dynamics.
Symmetry is fundamental to understanding our physical world. An antisymmetry operation switches between two different states of a trait, such as two time-states, position-states, charge-states, spin-states, chemical-species etc. This review covers the fundamental concepts of antisymmetry, and focuses on four antisymmetries, namely spatial inversion in point groups, time reversal, distortion reversal and wedge reversion. The distinction between classical and quantum mechanical descriptions of time reversal is presented. Applications of these antisymmetries in crystallography, diffraction, determining the form of property tensors, classifying distortion pathways in transition state theory, finding minimum energy pathways, diffusion, magnetic structures and properties, ferroelectric and multiferroic switching, classifying physical properties in arbitrary dimensions, and antisymmetry-protected topological phenomena are presented.
Atomic-scale investigation on mechanical behaviors is highly necessary to fully understand the fracture mechanics especially of brittle materials, which are determined by atomic-scale phenomena (e.g., lattice trapping). Here, exfoliated anisotropic rhenium disulfide (ReS2) flakes are used to investigate atomic-scale crack propagation depending on the propagation directions. While the conventional strain-stress curves exhibit a strong anisotropy depending on the cleavage direction of ReS2, but our experimental results show a reduced cleavage anisotropy due to the lattice reconstruction in [100] cracking with high resistance to fracture. In other words, [010] and [110] cracks with low barriers to cleavage exhibit the ultimate sharpness of the crack tip without plastic deformation, whereas [100] cracks drive lattice rotation on one side of the crack, leading to a non-flat grain boundary formation. Finally, crystallographic reconstruction associated with the high lattice randomness of two-dimensional materials drives to a modified cleavage tendency, further indicating the importance of atomic-scale studies for a complete understanding of the mechanics.
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared to models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra high-resolution X-ray crystallographic model building and refinement.
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