Forthcoming article in Acta Crystallographica Section A Foundations and Advances
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Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.en-gbCopyright (c) 2016 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttp://journals.iucr.orgurn:issn:0108-7673Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.text/htmlActa Crystallographica Section A Foundations and Advancestextdaily12002-01-01T00:00+00:00med@iucr.orgActa Crystallographica Section A Foundations and AdvancesCopyright (c) 2016 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 imageHow many photons are needed to reconstruct random objects in coherent X-ray diffractive imaging?
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Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733T. Jahn et al.doi:International Union of CrystallographyenX-RAY; NOISE; PHASE RETRIEVAL; MAXIMUM LIKELIHOODtext/htmlHow many photons are needed to reconstruct random objects in coherent X-ray diffractive imaging?textThermal evolution of Mg–Al and Ni–Al layered double hydroxides: the structure of the dehydrated phase
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A loss of water molecules leads to the topotactic transformation of the initial structure of Mg–Al and Ni–Al layered double hydroxides having a hydrotalcite-like structure and consisting of 3R1 and 2H1 layered fragments with trigonal prismatic interlayers. The structure of the dehydrated phase comprises turbostratically disordered 3R2 and 1H layered fragments with octahedral interlayers that can be related to the change in orientation of interlayer anions and the appearance of tetrahedrally coordinated cations in the interlayers.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Natalya Leont'eva et al.doi:10.1107/S2053273316014868International Union of CrystallographyA loss of water molecules leads to the topotactic transformation of the initial structure of Mg–Al and Ni–Al layered double hydroxides having a hydrotalcite-like structure and consisting of 3R1 and 2H1 layered fragments with trigonal prismatic interlayers. The structure of the dehydrated phase comprises turbostratically disordered 3R2 and 1H layered fragments with octahedral interlayers that can be related to the change in orientation of interlayer anions and the appearance of tetrahedrally coordinated cations in the interlayers.enONE-DIMENSIONAL DISORDERED STRUCTURE; TURBOSTRATIC DISORDER; SIMULATION; HYDROTALCITE; DEHYDRATED PHASEA loss of water molecules leads to the topotactic transformation of the initial structure of Mg–Al and Ni–Al layered double hydroxides having a hydrotalcite-like structure and consisting of 3R1 and 2H1 layered fragments with trigonal prismatic interlayers. The structure of the dehydrated phase comprises turbostratically disordered 3R2 and 1H layered fragments with octahedral interlayers that can be related to the change in orientation of interlayer anions and the appearance of tetrahedrally coordinated cations in the interlayers.text/htmlThermal evolution of Mg–Al and Ni–Al layered double hydroxides: the structure of the dehydrated phasetext100 years of Debye's scattering equation
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Debye's scattering equation constitutes the most accurate description of the intensity scattered by an ideal powder. Milestone applications and theoretical developments are reviewed and discussed.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Gelisio and Scardidoi:10.1107/S2053273316014881International Union of CrystallographyDebye's scattering equation constitutes the most accurate description of the intensity scattered by an ideal powder. Milestone applications and theoretical developments are reviewed and discussed.enPLEASE PROVIDE KEYWORDSDebye's scattering equation constitutes the most accurate description of the intensity scattered by an ideal powder. Milestone applications and theoretical developments are reviewed and discussed.text/html100 years of Debye's scattering equationtextTwo-periodic self-dual tilings
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All uninodal, binodal and trinodal 2-periodic self-dual tilings are enumerated and described.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Olaf Delgado-Friedrichs et al.doi:10.1107/S2053273316013917International Union of CrystallographyAll uninodal, binodal and trinodal 2-periodic self-dual tilings are enumerated and described.enNETS; TILINGS; SELF-DUAL; SEL-DUAL TILINGS; NETSAll uninodal, binodal and trinodal 2-periodic self-dual tilings are enumerated and described.text/htmlTwo-periodic self-dual tilingstextConstraint-Induced Direct Phasing Method
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Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Hongliang Xudoi:International Union of Crystallographyentext/htmlConstraint-Induced Direct Phasing MethodtextRevisiting La0.5Sr1.5MnO4 lattice distortion and charge ordering with multi-beam resonant diffraction
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Sinusoidal wave type distortions of La0.5Sr1.5MnO4 in the low-temperature orthorhombic phase were observed using multi-beam resonant X-ray diffraction and dynamical theory.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Wen-Chung Liu et al.doi:10.1107/S2053273316013759International Union of CrystallographySinusoidal wave type distortions of La0.5Sr1.5MnO4 in the low-temperature orthorhombic phase were observed using multi-beam resonant X-ray diffraction and dynamical theory.enX-RAY MULTIPLE DIFFRACTION; DYNAMICAL X-RAY DIFFRACTION THEORY; LA0.5SR1.5MNO4Sinusoidal wave type distortions of La0.5Sr1.5MnO4 in the low-temperature orthorhombic phase were observed using multi-beam resonant X-ray diffraction and dynamical theory.text/htmlRevisiting La0.5Sr1.5MnO4 lattice distortion and charge ordering with multi-beam resonant diffractiontextPeter J. W. Debye – a whole life devoted to science
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Debye's works on the origin and evolution of the scattering equation and its first uses are briefly re-examined. The career of the great scientist and some of his other numerous and diverse contributions to science are also reviewed.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Giuseppe Dalbadoi:10.1107/S2053273316013619International Union of CrystallographyDebye's works on the origin and evolution of the scattering equation and its first uses are briefly re-examined. The career of the great scientist and some of his other numerous and diverse contributions to science are also reviewed.enBIOGRAPHY; X-RAY SCATTERING EQUATION; X-RAY DIFFRACTIONDebye's works on the origin and evolution of the scattering equation and its first uses are briefly re-examined. The career of the great scientist and some of his other numerous and diverse contributions to science are also reviewed.text/htmlPeter J. W. Debye – a whole life devoted to sciencetextObserving structural reorientations at solvent–nanoparticle interfaces by X-ray diffraction – putting water in the spotlight
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Nanoparticles and solvents interact and interdependently change their structural arrangement, as probed by the X-ray pair distribution function.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Mirijam Zobeldoi:10.1107/S2053273316013516International Union of CrystallographyNanoparticles and solvents interact and interdependently change their structural arrangement, as probed by the X-ray pair distribution function.enSOLVENT-NANOPARTICLE INTERFACE; SOLVENT RESTRUCTURING; HYDRATION SHELL; LIQUID STRUCTURE; PAIR DISTRIBUTION FUNCTIONNanoparticles and solvents interact and interdependently change their structural arrangement, as probed by the X-ray pair distribution function.text/htmlObserving structural reorientations at solvent–nanoparticle interfaces by X-ray diffraction – putting water in the spotlighttextSphere packings as a tool for the description of martensitic phase transformations
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Martensitic phase transformations are described by means of group–subgroup relations and sphere-packing considerations.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Heidrun Sowadoi:10.1107/S2053273316013425International Union of CrystallographyMartensitic phase transformations are described by means of group–subgroup relations and sphere-packing considerations.enSPHERE PACKINGS; MARTENSITIC TRANSFORMATION; ORIENTATION RELATIONSHIPS; GROUP-SUBGROUP RELATIONSMartensitic phase transformations are described by means of group–subgroup relations and sphere-packing considerations.text/htmlSphere packings as a tool for the description of martensitic phase transformationstextAn alternative to the goodness of fit
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A robust alternative to the goodness of fit is derived, aGoFs, and a systematic error in the experimental s.u.'s is found with the help of the aGoFs, which effectively veils the presence of other systematic errors.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Julian Henndoi:10.1107/S2053273316013206International Union of CrystallographyA robust alternative to the goodness of fit is derived, aGoFs, and a systematic error in the experimental s.u.'s is found with the help of the aGoFs, which effectively veils the presence of other systematic errors.enFIT QUALITY INDICATORS; GOODNESS OF FIT; SYSTEMATIC ERRORSA robust alternative to the goodness of fit is derived, aGoFs, and a systematic error in the experimental s.u.'s is found with the help of the aGoFs, which effectively veils the presence of other systematic errors.text/htmlAn alternative to the goodness of fittextTowards atomistic understanding of polymorphism in the solvothermal synthesis of ZrO2 nanoparticles
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The chemical path towards different polymorphs in the solvothermal synthesis of zirconia nanoparticles is decided by a complex interplay among reactants and applied conditions: at low temperature the structural similarity between the amorphous intermediate phase and monoclinic ZrO2 results in almost phase-pure ∼5 nm monoclinic-ZrO2. Atomic scale pair distribution function analysis over the entire course of the reaction provides an understanding, and thereby control, of nanoparticle polymorphism.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Ann-Christin Dippel et al.doi:10.1107/S2053273316012675International Union of CrystallographyThe chemical path towards different polymorphs in the solvothermal synthesis of zirconia nanoparticles is decided by a complex interplay among reactants and applied conditions: at low temperature the structural similarity between the amorphous intermediate phase and monoclinic ZrO2 results in almost phase-pure ∼5 nm monoclinic-ZrO2. Atomic scale pair distribution function analysis over the entire course of the reaction provides an understanding, and thereby control, of nanoparticle polymorphism.enNANOPARTICLES; PAIR DISTRIBUTION FUNCTION; POLYMORPHISM; SOLVOTHERMAL SYNTHESIS; ZIRCONIAThe chemical path towards different polymorphs in the solvothermal synthesis of zirconia nanoparticles is decided by a complex interplay among reactants and applied conditions: at low temperature the structural similarity between the amorphous intermediate phase and monoclinic ZrO2 results in almost phase-pure ∼5 nm monoclinic-ZrO2. Atomic scale pair distribution function analysis over the entire course of the reaction provides an understanding, and thereby control, of nanoparticle polymorphism.text/htmlTowards atomistic understanding of polymorphism in the solvothermal synthesis of ZrO2 nanoparticlestextDirect observation of incommensurate structure in Mo3Si
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Mo3Si with a small off-stoichiometry in composition has an incommensurate crystal structure with a non-cubic unit cell. Atom-probe tomography and atomic resolution Z-contrast imaging suggest that site substitution causes the development of split atomic positions, disorder and vacancies.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Ahmet Gulec et al.doi:10.1107/S2053273316012286International Union of CrystallographyMo3Si with a small off-stoichiometry in composition has an incommensurate crystal structure with a non-cubic unit cell. Atom-probe tomography and atomic resolution Z-contrast imaging suggest that site substitution causes the development of split atomic positions, disorder and vacancies.enMO3SI; INCOMMENSURATE STRUCTURE; TRANSMISSION ELECTRON MICROSCOPY; ATOM-PROBE TOMOGRAPHY; ELECTRON DIFFRACTIONMo3Si with a small off-stoichiometry in composition has an incommensurate crystal structure with a non-cubic unit cell. Atom-probe tomography and atomic resolution Z-contrast imaging suggest that site substitution causes the development of split atomic positions, disorder and vacancies.text/htmlDirect observation of incommensurate structure in Mo3SitextResidue-based scattering factors
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Amino-acid residues are chosen to form globs and empirical formulas for residue-based scattering factors have been developed.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Hongliang Xudoi:10.1107/S2053273316012055International Union of CrystallographyAmino-acid residues are chosen to form globs and empirical formulas for residue-based scattering factors have been developed.enX-RAY DIFFRACTION; AMINO-ACID RESIDUES; RESIDUE-BASED SCATTERING FACTORS; MACROMOLECULAR CRYSTALLOGRAPHY; AB INITIO STRUCTURE DETERMINATIONAmino-acid residues are chosen to form globs and empirical formulas for residue-based scattering factors have been developed.text/htmlResidue-based scattering factorstextQuantitative theory of diffraction by ordered coaxial nanotubes: reciprocal-lattice and diffraction pattern indexing
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The reciprocal lattice of an ordered coaxial nanotube, its relation to nanotube lattice parameters and the diffraction pattern indexing approach are developed on the basis of a quantitative theory of diffraction.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Zufar Khalitov et al.doi:10.1107/S2053273316012006International Union of CrystallographyThe reciprocal lattice of an ordered coaxial nanotube, its relation to nanotube lattice parameters and the diffraction pattern indexing approach are developed on the basis of a quantitative theory of diffraction.enMULTIWALLED NANOTUBES; CHIRAL NANOTUBES; COAXIAL NANOTUBES; DIFFRACTION PATTERN INDEXINGThe reciprocal lattice of an ordered coaxial nanotube, its relation to nanotube lattice parameters and the diffraction pattern indexing approach are developed on the basis of a quantitative theory of diffraction.text/htmlQuantitative theory of diffraction by ordered coaxial nanotubes: reciprocal-lattice and diffraction pattern indexingtextThe complete classification of five-dimensional Dirichlet–Voronoi polyhedra of translational lattices
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The five-dimensional Dirichlet–Voronoi polyhedra of lattices and their contraction types are classified. Computational enumeration yields 110 244 affine types and 181 394 contraction types.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Mathieu Dutour Sikirić et al.doi:10.1107/S2053273316011682International Union of CrystallographyThe five-dimensional Dirichlet–Voronoi polyhedra of lattices and their contraction types are classified. Computational enumeration yields 110 244 affine types and 181 394 contraction types.enDIRICHLET-VORONOI POLYTOPE; DELAUNAY POLYTOPE; SECONDARY CONES; AFFINE TYPES; CONTRACTION TYPES; TOPOLOGICAL MASS FORMULA; COMBINATORIAL ENUMERATIONThe five-dimensional Dirichlet–Voronoi polyhedra of lattices and their contraction types are classified. Computational enumeration yields 110 244 affine types and 181 394 contraction types.text/htmlThe complete classification of five-dimensional Dirichlet–Voronoi polyhedra of translational latticestext