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) 2015 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) 2015 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 imageUnique atom hyper-kagome order in Na4Ir3O8 and in low-symmetry spinel modifications
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Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Talanov et al.doi:10.1107/S2053273315003848International Union of CrystallographyenHYPER-KAGOME ORDER; ORDERED SPINELS; ENANTIOMORPHIC MODIFICATIONS; ATOM AND ORBITAL ORDERS; DECAGONStext/htmlUnique atom hyper-kagome order in Na4Ir3O8 and in low-symmetry spinel modificationstextIcosahedral symmetry breaking: C_{60} to C_{84}, C_{108} and to related nanotubes
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The structure of a particular type of hollow cage higher fullerenes (C_{60 + N24}) is described and their construction explained from a symmetry breaking mechanism starting from perfect icosahedral symmetry of C_{60} to specific subgroups A_1 \times A_1. This mechanism expands and completes previous results describing the existence of other groups of fullerenes (C_{60 + N10}, C_{60 + N18}) based on the breaking of icosahedral symmetry of C_{60} to the subgroups H_2 and A_2. The mechanism is extended to describe the cases that generate carbon nanotubes.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Mark Bodner et al.doi:International Union of CrystallographyThe structure of a particular type of hollow cage higher fullerenes (C_{60 + N24}) is described and their construction explained from a symmetry breaking mechanism starting from perfect icosahedral symmetry of C_{60} to specific subgroups A_1 \times A_1. This mechanism expands and completes previous results describing the existence of other groups of fullerenes (C_{60 + N10}, C_{60 + N18}) based on the breaking of icosahedral symmetry of C_{60} to the subgroups H_2 and A_2. The mechanism is extended to describe the cases that generate carbon nanotubes.enFINITE COXETER GROUP; SYMMETRY BREAKING; FULLERENES; NANOTUBESThe structure of a particular type of hollow cage higher fullerenes (C_{60 + N24}) is described and their construction explained from a symmetry breaking mechanism starting from perfect icosahedral symmetry of C_{60} to specific subgroups A_1 \times A_1. This mechanism expands and completes previous results describing the existence of other groups of fullerenes (C_{60 + N10}, C_{60 + N18}) based on the breaking of icosahedral symmetry of C_{60} to the subgroups H_2 and A_2. The mechanism is extended to describe the cases that generate carbon nanotubes.text/htmlIcosahedral symmetry breaking: C_{60} to C_{84}, C_{108} and to related nanotubestextDetermination of small crystal structures from a minimum set of diffraction intensities by homotopy continuation
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Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Leggas and Tsodikovdoi:10.1107/S2053273315003551International Union of CrystallographyenDIRECT METHODS; PHASE PROBLEM; ALGEBRAIC GEOMETRY; AMBIGUITYtext/htmlDetermination of small crystal structures from a minimum set of diffraction intensities by homotopy continuationtextMagnetic structure determination from the magnetic pair distribution function (mPDF): ground state of MnO
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Combined atomic and magnetic pair distribution function (PDF) refinements have been performed against neutron scattering data from MnO, recovering the expected long-range ordered antiferromagnetic state and supporting a scenario of monoclinic symmetry on a local length scale of \sim100 Å. This represents the first experimental application of the magnetic PDF method.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Frandsen and Billingedoi:International Union of CrystallographyCombined atomic and magnetic pair distribution function (PDF) refinements have been performed against neutron scattering data from MnO, recovering the expected long-range ordered antiferromagnetic state and supporting a scenario of monoclinic symmetry on a local length scale of \sim100 Å. This represents the first experimental application of the magnetic PDF method.enCombined atomic and magnetic pair distribution function (PDF) refinements have been performed against neutron scattering data from MnO, recovering the expected long-range ordered antiferromagnetic state and supporting a scenario of monoclinic symmetry on a local length scale of \sim100 Å. This represents the first experimental application of the magnetic PDF method.text/htmlMagnetic structure determination from the magnetic pair distribution function (mPDF): ground state of MnOtextAxial point groups: rank 1, 2, 3 and 4 property tensor tables
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Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Daniel B. Litvindoi:10.1107/S2053273315002740International Union of CrystallographyenPLEASE PROVIDE KEYWORDStext/htmlAxial point groups: rank 1, 2, 3 and 4 property tensor tablestextAbsolute refinement of crystal structures by X-ray phase measurements
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The application of X-ray phase measurements for absolute identification and improvement of atomic model structures is described.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Sérgio L. Morelhão et al.doi:10.1107/S2053273315002508International Union of CrystallographyThe application of X-ray phase measurements for absolute identification and improvement of atomic model structures is described.enSINGLE CRYSTALS; CHIRALITY; INVARIANT PHASE TRIPLETS; X-RAY DIFFRACTIONThe application of X-ray phase measurements for absolute identification and improvement of atomic model structures is described.text/htmlAbsolute refinement of crystal structures by X-ray phase measurementstextStructure factor for an icosahedral quasicrystal within a statistical approach
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A structure factor for an icosahedral quasicrystal with an arbitrary decoration scheme based on a primitive icosahedral tiling model and a statistical approach is derived. The average unit cell concept is used as an alternative to the commonly used higher-dimensional description.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Radoslaw Strzalka et al.doi:10.1107/S2053273315001473International Union of CrystallographyA structure factor for an icosahedral quasicrystal with an arbitrary decoration scheme based on a primitive icosahedral tiling model and a statistical approach is derived. The average unit cell concept is used as an alternative to the commonly used higher-dimensional description.enICOSAHEDRAL QUASICRYSTAL; PRIMITIVE ICOSAHEDRAL TILING; AVERAGE UNIT CELL CONCEPT; STATISTICAL APPROACH; HIGHER-DIMENSIONAL ANALYSIS; DIFFRACTION PATTERNA structure factor for an icosahedral quasicrystal with an arbitrary decoration scheme based on a primitive icosahedral tiling model and a statistical approach is derived. The average unit cell concept is used as an alternative to the commonly used higher-dimensional description.text/htmlStructure factor for an icosahedral quasicrystal within a statistical approachtextX-ray investigation of lateral hetero-structures of inversion domains in LiNbO3, KTiOPO4 and KTiOAsO4
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Periodically-poled ferroelectric crystals are studied by observing their superlattice (grating) diffraction profiles with high-resolution X-ray diffraction. In order to successfully model the data, the effects of strain, and sample and beam coherence, must be taken into account.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Thomas S. Lyford et al.doi:10.1107/S2053273315001503International Union of CrystallographyPeriodically-poled ferroelectric crystals are studied by observing their superlattice (grating) diffraction profiles with high-resolution X-ray diffraction. In order to successfully model the data, the effects of strain, and sample and beam coherence, must be taken into account.enFERROELECTRICS; DIFFRACTION; COHERENCE; SYNCHROTRON RADIATION; GRATINGPeriodically-poled ferroelectric crystals are studied by observing their superlattice (grating) diffraction profiles with high-resolution X-ray diffraction. In order to successfully model the data, the effects of strain, and sample and beam coherence, must be taken into account.text/htmlX-ray investigation of lateral hetero-structures of inversion domains in LiNbO3, KTiOPO4 and KTiOAsO4textSymmetry of semi-reduced lattices
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The characterization of Bravais types is extended according to metrical, algebraic and geometric properties onto a wide class of primitive lattices (including Buerger-reduced and a substantial part of Delaunay-reduced) related to low-restricted semi-reduced descriptions. There are excellent theoretical and practical reasons for looking at crystal lattice symmetry from an entirely new point of view – the combinatorial set of 960 matrices, their semi-reduced lattice context and their geometric properties.Copyright (c) 2015 International Union of Crystallographyurn:issn:2053-2733Kazimierz Stróżdoi:10.1107/S2053273315001096International Union of CrystallographyThe characterization of Bravais types is extended according to metrical, algebraic and geometric properties onto a wide class of primitive lattices (including Buerger-reduced and a substantial part of Delaunay-reduced) related to low-restricted semi-reduced descriptions. There are excellent theoretical and practical reasons for looking at crystal lattice symmetry from an entirely new point of view – the combinatorial set of 960 matrices, their semi-reduced lattice context and their geometric properties.enREDUCED CELL; METRIC SYMMETRY; SYMMETRY MATRIXThe characterization of Bravais types is extended according to metrical, algebraic and geometric properties onto a wide class of primitive lattices (including Buerger-reduced and a substantial part of Delaunay-reduced) related to low-restricted semi-reduced descriptions. There are excellent theoretical and practical reasons for looking at crystal lattice symmetry from an entirely new point of view – the combinatorial set of 960 matrices, their semi-reduced lattice context and their geometric properties.text/htmlSymmetry of semi-reduced latticestext