Forthcoming article in Acta Crystallographica Section A Foundations and Advances
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Acta Crystallographica Section A: Foundations of Crystallography publishes articles reporting fundamental advances in all areas of crystallography in the broadest sense. This includes metacrystals such as photonic or phononic crystals, i.e. structures on the meso- or macroscale that can be studied with crystallographic methods. The central themes are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements. In the case of metacrystals, the focus is on the methods for their creation and on the structure-property relationships for their interaction with classical waves.en-gbCopyright (c) 2014 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttp://journals.iucr.orgurn:issn:0108-7673Acta Crystallographica Section A: Foundations of Crystallography publishes articles reporting fundamental advances in all areas of crystallography in the broadest sense. This includes metacrystals such as photonic or phononic crystals, i.e. structures on the meso- or macroscale that can be studied with crystallographic methods. The central themes are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements. In the case of metacrystals, the focus is on the methods for their creation and on the structure-property relationships for their interaction with classical waves.text/htmlActa Crystallographica Section A Foundations and Advancestextdaily12002-01-01T00:00+00:00med@iucr.orgActa Crystallographica Section A Foundations and AdvancesCopyright (c) 2014 International Union of Crystallographyurn:issn:0108-7673Forthcoming article in Acta Crystallographica Section A Foundations and Advanceshttp://journals.iucr.org/logos/rss10a.gif
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Still imageHigh-symmetry embeddings of interpenetrating periodic nets. Essential rings and patterns of catenation
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733 et al.doi:10.1107/S2053273314019950International Union of CrystallographyenPERIODIC NETS; INTERPENETRATING NETS; CATENATION; POLYCATENATIONtext/htmlHigh-symmetry embeddings of interpenetrating periodic nets. Essential rings and patterns of catenation textUnconstrained and X-ray constrained Extremely Localized Molecular Orbitals: analysis of the reconstructed electron density
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Experimentally constrained wavefunctions are calculated for α-glycylglycine using high-resolution X-ray structure factors and the Extremely Localized Molecular Orbital formalism.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Leonardo H. R. Dos Santos et al.doi:10.1107/S2053273314019652International Union of CrystallographyExperimentally constrained wavefunctions are calculated for α-glycylglycine using high-resolution X-ray structure factors and the Extremely Localized Molecular Orbital formalism.enX-RAY CONSTRAINED WAVEFUNCTION; EXTREMELY LOCALIZED MOLECULAR ORBITAL; HIGH-RESOLUTION X-RAY DIFFRACTION; GLYCYLGLYCINEExperimentally constrained wavefunctions are calculated for α-glycylglycine using high-resolution X-ray structure factors and the Extremely Localized Molecular Orbital formalism.text/htmlUnconstrained and X-ray constrained Extremely Localized Molecular Orbitals: analysis of the reconstructed electron densitytextAnalysis of Rapidly-Synthesized Guest-Filled Porous Complexes with Synchrotron Radiation: Practical Guidelines for the Crystalline Sponge Method
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This report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically- and physically-sensible models for guest structural determination.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Ramadhar et al.doi:10.1107/S2053273314019573International Union of CrystallographyThis report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically- and physically-sensible models for guest structural determination.enX-RAY CRYSTALLOGRAPHY; CRYSTALLINE SPONGE METHOD; METAL ORGANIC FRAMEWORK; SINGLE CRYSTAL TO SINGLE CRYSTAL TRANSFORMATION; SYNCHROTRON RADIATIONThis report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically- and physically-sensible models for guest structural determination.text/htmlAnalysis of Rapidly-Synthesized Guest-Filled Porous Complexes with Synchrotron Radiation: Practical Guidelines for the Crystalline Sponge Method textAtomic scale study of polar Lomer–Cottrell and Hirth lock dislocation cores in CdTe
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Tadas Paulauskas et al.doi:10.1107/S2053273314019639International Union of CrystallographyenPLEASE PROVIDE KEYWORDStext/htmlAtomic scale study of polar Lomer–Cottrell and Hirth lock dislocation cores in CdTetextAn alternative method for data analysis in serial femtosecond crystallography
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A new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Zhang et al.doi:10.1107/S2053273314016982International Union of CrystallographyA new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.enA new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.text/htmlAn alternative method for data analysis in serial femtosecond crystallographytextDensity functional calculations of polysynthetic Brazil twinning in α-quartz. Corrigenda and addenda
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Two corrections and a number of additions are made to the article by Grimmer & Delley [Acta Cryst. (2012), A68, 359–365].Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Grimmer and Delleydoi:10.1107/S2053273314016842International Union of CrystallographyTwo corrections and a number of additions are made to the article by Grimmer & Delley [Acta Cryst. (2012), A68, 359–365].en[ALPHA]-QUARTZ; TWINNING; DENSITY FUNCTIONAL CALCULATIONSTwo corrections and a number of additions are made to the article by Grimmer & Delley [Acta Cryst. (2012), A68, 359–365].text/htmlDensity functional calculations of polysynthetic Brazil twinning in α-quartz. Corrigenda and addendatextThe coincidence problem for shifted lattices and crystallographic point packings
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The coincidence problem for lattices, shifted lattices and crystallographic point packings is considered. The results are illustrated using a shifted square lattice and the diamond packing.Copyright (c) 2014 International Union of Crystallographyurn:issn:0021-8898Loquias and Zeinerdoi:International Union of CrystallographyThe coincidence problem for lattices, shifted lattices and crystallographic point packings is considered. The results are illustrated using a shifted square lattice and the diamond packing.enCOINCIDENCE SITE LATTICE; GRAIN BOUNDARY; CRYSTALLOGRAPHIC POINT PACKING; MULTILATTICE; DIAMOND LATTICEThe coincidence problem for lattices, shifted lattices and crystallographic point packings is considered. The results are illustrated using a shifted square lattice and the diamond packing.text/htmlThe coincidence problem for shifted lattices and crystallographic point packingstextAn accurate parameterization for the scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraints
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An efficient procedure and computer program have been developed to perform an accurate parameterization for the scattering factors with the correct inclusion of all physical constraints.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Lobato and Van Dyckdoi:International Union of CrystallographyAn efficient procedure and computer program have been developed to perform an accurate parameterization for the scattering factors with the correct inclusion of all physical constraints.enAn efficient procedure and computer program have been developed to perform an accurate parameterization for the scattering factors with the correct inclusion of all physical constraints.text/htmlAn accurate parameterization for the scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraintstextUse of Bond Valence Sums in Modelling the Diffuse Scattering from PZN (PbZn_{1/3}Nb_{2/3}O3)
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Diffuse Scattering from PZN (PbZn_{{1/3}}Nb_{{2/3}}O3) has been analysed by combining the average structure revealed by Bragg diffraction with the requirements of the bond-valence sum. This goes beyond previous models, which are more prescriptive and artificial in nature, although not all key aspects of the short-range order can be shown to arise `naturally' out of the modelled interactions.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733R.E. Whitfield et al.doi:International Union of CrystallographyDiffuse Scattering from PZN (PbZn_{{1/3}}Nb_{{2/3}}O3) has been analysed by combining the average structure revealed by Bragg diffraction with the requirements of the bond-valence sum. This goes beyond previous models, which are more prescriptive and artificial in nature, although not all key aspects of the short-range order can be shown to arise `naturally' out of the modelled interactions.enDiffuse Scattering from PZN (PbZn_{{1/3}}Nb_{{2/3}}O3) has been analysed by combining the average structure revealed by Bragg diffraction with the requirements of the bond-valence sum. This goes beyond previous models, which are more prescriptive and artificial in nature, although not all key aspects of the short-range order can be shown to arise `naturally' out of the modelled interactions.text/htmlUse of Bond Valence Sums in Modelling the Diffuse Scattering from PZN (PbZn_{1/3}Nb_{2/3}O3)textTwelve-fold symmetric quasicrystallography from the lattices {F_4},{B_6} and {E_6}
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Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Koca, Koca and Kocdoi:10.1107/S2053273314015812International Union of CrystallographyenLATTICES; COXETER-WEYL GROUPS; STRIP PROJECTION; CUT AND PROJECT TECHNIQUE; QUASICRYSTALLOGRAPHYtext/htmlTwelve-fold symmetric quasicrystallography from the lattices {F_4},{B_6} and {E_6}textFinite noncrystallographic groups, 11-vertex equi-edged triangulated clusters and polymorphic transformations in metals
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The revealed one-to-one correspondence between a set of cosets of the Mathieu group M11, block sets of the Steiner system S(4, 5, 11) and 11-vertex equi-edged triangulated clusters determines symmetry-allowable transformations between different 11-vertex triangulated clusters as automorphisms of the Steiner system S(4, 5, 11). The said transformations can describe local reconstructions corresponding to polymorphic transformations in metals.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Talis and Kraposhindoi:10.1107/S2053273314015733International Union of CrystallographyThe revealed one-to-one correspondence between a set of cosets of the Mathieu group M11, block sets of the Steiner system S(4, 5, 11) and 11-vertex equi-edged triangulated clusters determines symmetry-allowable transformations between different 11-vertex triangulated clusters as automorphisms of the Steiner system S(4, 5, 11). The said transformations can describe local reconstructions corresponding to polymorphic transformations in metals.enSYMMETRY GROUP; COMBINATORY ANALYSIS; POLYMORPHIC TRANSFORMATION; ATOMIC CLUSTERThe revealed one-to-one correspondence between a set of cosets of the Mathieu group M11, block sets of the Steiner system S(4, 5, 11) and 11-vertex equi-edged triangulated clusters determines symmetry-allowable transformations between different 11-vertex triangulated clusters as automorphisms of the Steiner system S(4, 5, 11). The said transformations can describe local reconstructions corresponding to polymorphic transformations in metals.text/htmlFinite noncrystallographic groups, 11-vertex equi-edged triangulated clusters and polymorphic transformations in metalstextAccurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ
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Accurate atomic displacement parameters obtained from time-of-flight single-crystal diffraction neutron data, collected at the newly commissioned SNS beamline TOPAZ, are presented for two organic crystals and compared to those obtained from four alternative methods: experimental charge-density modelling, high-order independent-atom models, estimates from combined TLS analysis and literature values as implemented in SHADE, and Hirshfeld atom refinement based on X-ray diffraction data.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Mads R. V. Jørgensen et al.doi:10.1107/S2053273314015599International Union of CrystallographyAccurate atomic displacement parameters obtained from time-of-flight single-crystal diffraction neutron data, collected at the newly commissioned SNS beamline TOPAZ, are presented for two organic crystals and compared to those obtained from four alternative methods: experimental charge-density modelling, high-order independent-atom models, estimates from combined TLS analysis and literature values as implemented in SHADE, and Hirshfeld atom refinement based on X-ray diffraction data.enHYDROGEN-ATOM MODELLING; ANISOTROPIC DISPLACEMENT PARAMETERS; NEUTRON DIFFRACTION; X-RAY STRUCTURE REFINEMENT; ELECTRON-DENSITY REFINEMENTAccurate atomic displacement parameters obtained from time-of-flight single-crystal diffraction neutron data, collected at the newly commissioned SNS beamline TOPAZ, are presented for two organic crystals and compared to those obtained from four alternative methods: experimental charge-density modelling, high-order independent-atom models, estimates from combined TLS analysis and literature values as implemented in SHADE, and Hirshfeld atom refinement based on X-ray diffraction data.text/htmlAccurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZtextAn algorithm for calculating diffraction profiles of 2θ scans for multiple diffraction from crystals and thin films
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An algorithm for calculating the 2θ diffraction profiles is developed based on the dynamical theory of X-ray diffraction for multi-beam cases. The connection between the 2θ-scanned profiles and the excitation of modes is revealed.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Hsin-Yi Chen et al.doi:10.1107/S2053273314015113International Union of CrystallographyAn algorithm for calculating the 2θ diffraction profiles is developed based on the dynamical theory of X-ray diffraction for multi-beam cases. The connection between the 2θ-scanned profiles and the excitation of modes is revealed.enX-RAY MULTIPLE DIFFRACTION; DIFFRACTION INTENSITY PROFILE; DYNAMICAL THEORY; ASYMMETRIC DIFFRACTIONAn algorithm for calculating the 2θ diffraction profiles is developed based on the dynamical theory of X-ray diffraction for multi-beam cases. The connection between the 2θ-scanned profiles and the excitation of modes is revealed.text/htmlAn algorithm for calculating diffraction profiles of 2θ scans for multiple diffraction from crystals and thin filmstextHigh-flux ptychographic imaging using the new 55 µm-pixel detector `Lambda' based on the Medipix3 readout chip
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The Large Area Medipix-Based Detector Array (Lambda) has been used in a ptychographic imaging experiment on solar-cell nanowires. By using a semi-transparent central stop, the high flux density provided by nano-focusing Kirkpatrick–Baez mirrors can be fully exploited for high-resolution phase reconstructions.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733R. N. Wilke et al.doi:10.1107/S2053273314014545International Union of CrystallographyThe Large Area Medipix-Based Detector Array (Lambda) has been used in a ptychographic imaging experiment on solar-cell nanowires. By using a semi-transparent central stop, the high flux density provided by nano-focusing Kirkpatrick–Baez mirrors can be fully exploited for high-resolution phase reconstructions.enPHASE RETRIEVAL; PTYCHOGRAPHY; COHERENT DIFFRACTIVE IMAGING; SEMI-TRANSPARENT CENTRAL STOP; SEMI-TRANSPARENT BEAM STOP; LAMBDA DETECTOR; MEDIPIX3 CHIP; SOLAR-CELL NANOWIRESThe Large Area Medipix-Based Detector Array (Lambda) has been used in a ptychographic imaging experiment on solar-cell nanowires. By using a semi-transparent central stop, the high flux density provided by nano-focusing Kirkpatrick–Baez mirrors can be fully exploited for high-resolution phase reconstructions.text/htmlHigh-flux ptychographic imaging using the new 55 µm-pixel detector `Lambda' based on the Medipix3 readout chiptextOrthorhombic sphere packings. V. Trivariant lattice complexes of space groups belonging to crystal class 222
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All homogeneous sphere packings were derived that refer to the trivariant orthorhombic lattice complexes of the space groups belonging to crystal class 222.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Heidrun Sowadoi:10.1107/S2053273314014193International Union of CrystallographyAll homogeneous sphere packings were derived that refer to the trivariant orthorhombic lattice complexes of the space groups belonging to crystal class 222.enSPHERE PACKINGS; ORTHORHOMBIC CRYSTAL SYSTEM; TRIVARIANT LATTICE COMPLEXESAll homogeneous sphere packings were derived that refer to the trivariant orthorhombic lattice complexes of the space groups belonging to crystal class 222.text/htmlOrthorhombic sphere packings. V. Trivariant lattice complexes of space groups belonging to crystal class 222textConvergent-beam electron diffraction pattern symmetry of nanodomains in complex lead-based perovskite crystals
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The symmetry of complex nanodomain structures in lead-based perovskite crystals is determined using convergent-beam electron-diffraction patterns along different zone axes based on dynamic diffraction simulations.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Kim and Zuodoi:10.1107/S2053273314013643International Union of CrystallographyThe symmetry of complex nanodomain structures in lead-based perovskite crystals is determined using convergent-beam electron-diffraction patterns along different zone axes based on dynamic diffraction simulations.enPIEZOELECTRIC; RELAXOR-FERROELECTRIC CRYSTAL; SYMMETRY; TEM; NANODOMAIN STRUCTURE; CBEDThe symmetry of complex nanodomain structures in lead-based perovskite crystals is determined using convergent-beam electron-diffraction patterns along different zone axes based on dynamic diffraction simulations.text/htmlConvergent-beam electron diffraction pattern symmetry of nanodomains in complex lead-based perovskite crystalstextSeitz symbols for symmetry operations of subperiodic groups
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Revised Seitz notation is provided for the symmetry operations blocks of International Tables for Crystallography Vol. E, Subperiodic Groups.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Litvin and Kopskýdoi:10.1107/S2053273314012121International Union of CrystallographyRevised Seitz notation is provided for the symmetry operations blocks of International Tables for Crystallography Vol. E, Subperiodic Groups.enSEITZ NOTATION; SYMMETRY OPERATIONS; SUBPERIODIC GROUPSRevised Seitz notation is provided for the symmetry operations blocks of International Tables for Crystallography Vol. E, Subperiodic Groups.text/htmlSeitz symbols for symmetry operations of subperiodic groupstextA study of one-dimensional incommensurate modulated structure determination in high-resolution transmission electron microscopy
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An approach has been developed for the first time to determine the displacive and substitutional modulation functions of an incommensurate modulated structure from a limited-size high-resolution transmission electron microscope image and electron-diffraction data.Copyright (c) 2014 International Union of Crystallographyurn:issn:2053-2733Li, Ge, Li, Luo and Wendoi:10.1107/S2053273314012005International Union of CrystallographyAn approach has been developed for the first time to determine the displacive and substitutional modulation functions of an incommensurate modulated structure from a limited-size high-resolution transmission electron microscope image and electron-diffraction data.enINCOMMENSURATE MODULATED STRUCTURES; HIGH-RESOLUTION TRANSMISSION ELECTRON MICROSCOPY; ELECTRON-DIFFRACTION INTENSITY CORRECTION; PHASE EXTENSIONAn approach has been developed for the first time to determine the displacive and substitutional modulation functions of an incommensurate modulated structure from a limited-size high-resolution transmission electron microscope image and electron-diffraction data.text/htmlA study of one-dimensional incommensurate modulated structure determination in high-resolution transmission electron microscopytext