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 Advancestexthttps://journals.iucr.orgtext/htmlActa 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.urn:issn:0108-767312002-01-01T00:00+00:00dailyurn:issn:0108-7673Acta Crystallographica Section A Foundations and AdvancesCopyright (c) 2024 International Union of Crystallographymed@iucr.orgForthcoming 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.Copyright (c) 2023 International Union of CrystallographyO'Keeffe and TreacyInternational Union of CrystallographyIsogonal 2-periodic polycatenanes: chain mailCHAIN MAIL; POLYCATENANES; LAYERED STRUCTURES; ISOGONAL STRUCTURES; GAUSS LINKING NUMBERtexturn:issn:2053-2733Two-periodic chain mail polycatenane structures with one kind of vertex are presented. Twenty-four infinite families are identified, with hexagonal, tetragonal or rectangular symmetry.text/htmlTwo-periodic chain mail polycatenane structures with one kind of vertex are presented. Twenty-four infinite families are identified, with hexagonal, tetragonal or rectangular symmetry.endoi:10.1107/S2053273323009543Realizations of crystal nets. I. (Generalized) derived graphs
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A crystal net derived from a voltage graph is realized by successively generating its edges and vertices.Copyright (c) 2023 International Union of CrystallographyGregory McColmInternational Union of CrystallographyRealizations of crystal nets. I. (Generalized) derived graphsCRYSTAL NETS; PARAMETRIZATION; REALIZATIONS OF GRAPHS; VOLTAGE GRAPHS; PERIODIC GRAPHStexturn:issn:2053-2733A crystal net derived from a voltage graph is realized by successively generating its edges and vertices.text/htmlA crystal net derived from a voltage graph is realized by successively generating its edges and vertices.endoi:10.1107/S205327332300949XPeriodic 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.Copyright (c) 2023 International Union of CrystallographyCraig S. Kaplan et al.International Union of CrystallographyPeriodic diffraction from an aperiodic monohedral tilingQUASICRYSTALLINE TILING; HAT MONOTILING; QUASIPERIODIC DIFFRACTIONtexturn:issn:2053-2733The 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.text/htmlThe 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.endoi:10.1107/S2053273323009506Identification 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.Copyright (c) 2023 International Union of CrystallographyZbigniew Mitura et al.International Union of CrystallographyIdentification of Kikuchi lines in electron diffraction patterns collected in small-angle geometryREFLECTION HIGH-ENERGY ELECTRON DIFFRACTION; RHEED; KIKUCHI PATTERNS; PEROVSKITES; NANOSTRUCTURED MATERIALS; DIGITAL IMAGEStexturn:issn:2053-2733Some advantages of filtering of digital reflection high-energy electron diffraction (RHEED) patterns are shown.text/htmlSome advantages of filtering of digital reflection high-energy electron diffraction (RHEED) patterns are shown.endoi:10.1107/S2053273323009385Deep 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.Copyright (c) 2023 International Union of CrystallographySenik Matinyan et al.International Union of CrystallographyDeep learning applications in protein crystallographyPROTEIN CRYSTALLOGRAPHY; DEEP LEARNING; ARTIFICIAL INTELLIGENCE; MACHINE LEARNINGtexturn:issn:2053-2733Deep learning applications are increasingly dominating many areas of science. This paper reviews their relevance for and impact on protein crystallography.text/htmlDeep learning applications are increasingly dominating many areas of science. This paper reviews their relevance for and impact on protein crystallography.endoi:10.1107/S2053273323009300Periodic 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.Copyright (c) 2023 International Union of CrystallographyO'Keeffe and TreacyInternational Union of CrystallographyPeriodic Borromean rings, rods and chainsPOLYCATENANES; BORROMEAN PROPERTY; RING-TRANSITIVE FAMILY; EDGE-TRANSITIVE FAMILY; VERTEX-TRANSITIVE FAMILYtexturn:issn:2053-2733The 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.text/htmlThe 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.endoi:10.1107/S2053273323009269Algorithm 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.Copyright (c) 2023 International Union of CrystallographyKohei Shinohara et al.International Union of CrystallographyAlgorithm for spin symmetry operation searchSPIN SPACE GROUPS; SPIN SYMMETRY OPERATIONS; SPIN ARRANGEMENTS; PROCRUSTES PROBLEMS; HERMITE NORMAL FORMStexturn:issn:2053-2733An 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.text/htmlAn 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.endoi:10.1107/S2053273323009257Permissible 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.Copyright (c) 2023 International Union of CrystallographyBiran and GorfmanInternational Union of CrystallographyPermissible domain walls in monoclinic MAB ferroelectric phasesFERROELASTIC DOMAINS; MONOCLINIC SYMMETRY; X-RAY DIFFRACTIONtexturn:issn:2053-2733All 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.text/htmlAll 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.endoi:10.1107/S205327332300921XHierarchical 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.Copyright (c) 2023 International Union of CrystallographyBlatova and BlatovInternational Union of CrystallographyHierarchical topological analysis of crystal structures: the skeletal net conceptCRYSTAL STRUCTURES; TOPOLOGY; PERIODIC NETS; HIERARCHICAL ANALYSIStexturn:issn:2053-2733The 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.text/htmlThe 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.endoi:10.1107/S2053273323008975Symmetry 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.Copyright (c) 2023 International Union of CrystallographyMa. Louise Antonette De Las PeĆ±as et al.International Union of CrystallographySymmetry groups of two-way twofold and three-way threefold fabricsTWO-WAY TWOFOLD AND THREE-WAY THREEFOLD FABRICS; BI-AXIAL AND TRI-AXIAL WEAVES; LAYER GROUPS; WEAVINGStexturn:issn:2053-2733The 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.text/htmlThe 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.endoi:10.1107/S2053273323008938Maximal 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.Copyright (c) 2023 International Union of CrystallographyMoreira de Oliveira Jr and EonInternational Union of CrystallographyMaximal independence and symmetry in crystal chemistry of natural tectosilicatesNETS; ZEOLITES; QUOTIENT GRAPHS; MAXIMAL INDEPENDENT SETStexturn:issn:2053-2733The distribution of aluminium cations in natural tectosilicates is shown to satisfy the concepts of maximal independence and maximum symmetry.text/htmlThe distribution of aluminium cations in natural tectosilicates is shown to satisfy the concepts of maximal independence and maximum symmetry.endoi:10.1107/S2053273323008665