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) 2024 International Union of CrystallographyInternational Union of CrystallographyInternational Union of CrystallographyActa Crystallographica Section A Foundations and AdvancesActa 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/htmlhttps://journals.iucr.orgurn:issn:0108-7673text12002-01-01T00:00+00:00dailyActa Crystallographica Section A Foundations and Advancesurn:issn:0108-7673med@iucr.orgCopyright (c) 2024 International Union of CrystallographyForthcoming article in Acta Crystallographica Section A Foundations and Advanceshttp://journals.iucr.org/logos/rss10a.gif
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Still imageIsogonal 2-periodic polycatenanes: chain mail
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Two-periodic chain mail polycatenane structures with one kind of vertex are presented. Twenty-four infinite families are identified, with hexagonal, tetragonal or rectangular symmetry.International Union of CrystallographyTwo-periodic chain mail polycatenane structures with one kind of vertex are presented. Twenty-four infinite families are identified, with hexagonal, tetragonal or rectangular symmetry.O'Keeffe and TreacyIsogonal 2-periodic polycatenanes: chain mailTwo-periodic chain mail polycatenane structures with one kind of vertex are presented. Twenty-four infinite families are identified, with hexagonal, tetragonal or rectangular symmetry.Copyright (c) 2023 International Union of Crystallographyentext/htmlCHAIN MAIL; POLYCATENANES; LAYERED STRUCTURES; ISOGONAL STRUCTURES; GAUSS LINKING NUMBERurn:issn:2053-2733doi:10.1107/S2053273323009543textRealizations of crystal nets. I. (Generalized) derived graphs
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Crystal nets are popular discrete representations of crystal structures, and a recent generalization of voltage graphs allows for a representation of a crystal net as a component of a graph derived from a putative quotient graph labeled by voltages and point groups; this component is realized by successively generating its edges and vertices.International Union of CrystallographyCrystal nets are popular discrete representations of crystal structures, and a recent generalization of voltage graphs allows for a representation of a crystal net as a component of a graph derived from a putative quotient graph labeled by voltages and point groups; this component is realized by successively generating its edges and vertices.Gregory McColmRealizations of crystal nets. I. (Generalized) derived graphsCrystal nets are popular discrete representations of crystal structures, and a recent generalization of voltage graphs allows for a representation of a crystal net as a component of a graph derived from a putative quotient graph labeled by voltages and point groups; this component is realized by successively generating its edges and vertices.Copyright (c) 2023 International Union of Crystallographyentext/htmlCRYSTAL NETS; PARAMETRIZATION; REALIZATIONS OF GRAPHS; VOLTAGE GRAPHS; PERIODIC GRAPHSurn:issn:2053-2733doi:10.1107/S205327332300949XtextPeriodic diffraction from an aperiodic monohedral tiling
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The diffraction pattern from the quasicrystalline `hat monotile' is periodic with sixfold chiral symmetry, p6. Triangular patches of discrete satellite reflections appear near the 2/3 2/3 hexagonal reciprocal-lattice locations.International Union of CrystallographyThe diffraction pattern from the quasicrystalline `hat monotile' is periodic with sixfold chiral symmetry, p6. Triangular patches of discrete satellite reflections appear near the 2/3 2/3 hexagonal reciprocal-lattice locations.Craig S. Kaplan et al.Periodic diffraction from an aperiodic monohedral tilingThe diffraction pattern from the quasicrystalline `hat monotile' is periodic with sixfold chiral symmetry, p6. Triangular patches of discrete satellite reflections appear near the 2/3 2/3 hexagonal reciprocal-lattice locations.Copyright (c) 2023 International Union of Crystallographyentext/htmlQUASICRYSTALLINE TILING; HAT MONOTILING; QUASIPERIODIC DIFFRACTIONurn:issn:2053-2733doi:10.1107/S2053273323009506textIdentification of Kikuchi lines in electron diffraction patterns collected in small-angle geometry
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Some advantages of filtering of digital reflection high-energy electron diffraction (RHEED) patterns are shown.International Union of CrystallographySome advantages of filtering of digital reflection high-energy electron diffraction (RHEED) patterns are shown.Zbigniew Mitura et al.Identification of Kikuchi lines in electron diffraction patterns collected in small-angle geometrySome advantages of filtering of digital reflection high-energy electron diffraction (RHEED) patterns are shown.Copyright (c) 2023 International Union of Crystallographyentext/htmlREFLECTION HIGH-ENERGY ELECTRON DIFFRACTION; RHEED; KIKUCHI PATTERNS; PEROVSKITES; NANOSTRUCTURED MATERIALS; DIGITAL IMAGESurn:issn:2053-2733doi:10.1107/S2053273323009385textDeep learning applications in protein crystallography
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Deep learning applications are increasingly dominating many areas of science. This paper reviews their relevance for and impact on protein crystallography.International Union of CrystallographyDeep learning applications are increasingly dominating many areas of science. This paper reviews their relevance for and impact on protein crystallography.Senik Matinyan et al.Deep learning applications in protein crystallographyDeep learning applications are increasingly dominating many areas of science. This paper reviews their relevance for and impact on protein crystallography.Copyright (c) 2023 International Union of Crystallographyentext/htmlPROTEIN CRYSTALLOGRAPHY; DEEP LEARNING; ARTIFICIAL INTELLIGENCE; MACHINE LEARNINGurn:issn:2053-2733doi:10.1107/S2053273323009300textPeriodic Borromean rings, rods and chains
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The synthesis of molecular Borromean rings and other links is an active area of chemical research. Hypothetical 1-, 2- and 3-periodic molecular structures are described with the Borromean property that, although no two rings or chains are linked, the structures are interlocked and do not fall apart.International Union of CrystallographyThe synthesis of molecular Borromean rings and other links is an active area of chemical research. Hypothetical 1-, 2- and 3-periodic molecular structures are described with the Borromean property that, although no two rings or chains are linked, the structures are interlocked and do not fall apart.O'Keeffe and TreacyPeriodic Borromean rings, rods and chainsThe synthesis of molecular Borromean rings and other links is an active area of chemical research. Hypothetical 1-, 2- and 3-periodic molecular structures are described with the Borromean property that, although no two rings or chains are linked, the structures are interlocked and do not fall apart.Copyright (c) 2023 International Union of Crystallographyentext/htmlPOLYCATENANES; BORROMEAN PROPERTY; RING-TRANSITIVE FAMILY; EDGE-TRANSITIVE FAMILY; VERTEX-TRANSITIVE FAMILYurn:issn:2053-2733doi:10.1107/S2053273323009269textAlgorithm for spin symmetry operation search
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An algorithm is presented for determining the spin symmetry operations of a given spin arrangement. Spin symmetry operations of a spin space group act simultaneously on both the spatial and spin coordinates of the spin arrangement.International Union of CrystallographyAn algorithm is presented for determining the spin symmetry operations of a given spin arrangement. Spin symmetry operations of a spin space group act simultaneously on both the spatial and spin coordinates of the spin arrangement.Kohei Shinohara et al.Algorithm for spin symmetry operation searchAn algorithm is presented for determining the spin symmetry operations of a given spin arrangement. Spin symmetry operations of a spin space group act simultaneously on both the spatial and spin coordinates of the spin arrangement.Copyright (c) 2023 International Union of Crystallographyentext/htmlSPIN SPACE GROUPS; SPIN SYMMETRY OPERATIONS; SPIN ARRANGEMENTS; PROCRUSTES PROBLEMS; HERMITE NORMAL FORMSurn:issn:2053-2733doi:10.1107/S2053273323009257textPermissible domain walls in monoclinic MAB ferroelectric phases
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All the possibilities for permissible (mismatch-free) walls between monoclinic domains of pseudocubic ferroic perovskites are analyzed. Analytical expressions are derived for the orientation of such walls, the orientation relationship between the lattice vectors and the separation between Bragg peaks diffracted from matched domains.International Union of CrystallographyAll the possibilities for permissible (mismatch-free) walls between monoclinic domains of pseudocubic ferroic perovskites are analyzed. Analytical expressions are derived for the orientation of such walls, the orientation relationship between the lattice vectors and the separation between Bragg peaks diffracted from matched domains.Biran and GorfmanPermissible domain walls in monoclinic MAB ferroelectric phasesAll the possibilities for permissible (mismatch-free) walls between monoclinic domains of pseudocubic ferroic perovskites are analyzed. Analytical expressions are derived for the orientation of such walls, the orientation relationship between the lattice vectors and the separation between Bragg peaks diffracted from matched domains.Copyright (c) 2023 International Union of Crystallographyentext/htmlFERROELASTIC DOMAINS; MONOCLINIC SYMMETRY; X-RAY DIFFRACTIONurn:issn:2053-2733doi:10.1107/S205327332300921XtextHierarchical topological analysis of crystal structures: the skeletal net concept
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The skeletal net concept is introduced into the scheme of hierarchical topological analysis of crystal structures to provide the simplest way of describing structure connectivity. Examples, which illustrate the advantages of such analysis, are considered for elements, intermetallics, ionic and coordination compounds, and molecular crystals.International Union of CrystallographyThe skeletal net concept is introduced into the scheme of hierarchical topological analysis of crystal structures to provide the simplest way of describing structure connectivity. Examples, which illustrate the advantages of such analysis, are considered for elements, intermetallics, ionic and coordination compounds, and molecular crystals.Blatova and BlatovHierarchical topological analysis of crystal structures: the skeletal net conceptThe skeletal net concept is introduced into the scheme of hierarchical topological analysis of crystal structures to provide the simplest way of describing structure connectivity. Examples, which illustrate the advantages of such analysis, are considered for elements, intermetallics, ionic and coordination compounds, and molecular crystals.Copyright (c) 2023 International Union of Crystallographyentext/htmlCRYSTAL STRUCTURES; TOPOLOGY; PERIODIC NETS; HIERARCHICAL ANALYSISurn:issn:2053-2733doi:10.1107/S2053273323008975textSymmetry groups of two-way twofold and three-way threefold fabrics
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The symmetry groups of two-way twofold fabrics and three-way threefold fabrics are derived, including geometric representations of all possible layer symmetry group structures. A method to arrive at a two-way twofold fabric or a three-way threefold fabric with a given symmetry group type is discussed, using tools in color symmetry theory.International Union of CrystallographyThe symmetry groups of two-way twofold fabrics and three-way threefold fabrics are derived, including geometric representations of all possible layer symmetry group structures. A method to arrive at a two-way twofold fabric or a three-way threefold fabric with a given symmetry group type is discussed, using tools in color symmetry theory.Ma. Louise Antonette De Las PeĆ±as et al.Symmetry groups of two-way twofold and three-way threefold fabricsThe symmetry groups of two-way twofold fabrics and three-way threefold fabrics are derived, including geometric representations of all possible layer symmetry group structures. A method to arrive at a two-way twofold fabric or a three-way threefold fabric with a given symmetry group type is discussed, using tools in color symmetry theory.Copyright (c) 2023 International Union of Crystallographyentext/htmlTWO-WAY TWOFOLD AND THREE-WAY THREEFOLD FABRICS; BI-AXIAL AND TRI-AXIAL WEAVES; LAYER GROUPS; WEAVINGSurn:issn:2053-2733doi:10.1107/S2053273323008938textMaximal independence and symmetry in crystal chemistry of natural tectosilicates
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The distribution of aluminium cations in natural tectosilicates is shown to satisfy the concepts of maximal independence and maximum symmetry.International Union of CrystallographyThe distribution of aluminium cations in natural tectosilicates is shown to satisfy the concepts of maximal independence and maximum symmetry.Moreira de Oliveira Jr and EonMaximal independence and symmetry in crystal chemistry of natural tectosilicatesThe distribution of aluminium cations in natural tectosilicates is shown to satisfy the concepts of maximal independence and maximum symmetry.Copyright (c) 2023 International Union of Crystallographyentext/htmlNETS; ZEOLITES; QUOTIENT GRAPHS; MAXIMAL INDEPENDENT SETSurn:issn:2053-2733doi:10.1107/S2053273323008665text