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) 2021 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttps://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) 2021 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 imageIsogonal piecewise linear embeddings of 1-periodic weaves and some related structures
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Crystallographic descriptions of isogonal piecewise linear embeddings of 1-periodic weaves and links (chains) are presented. Many of these are interesting synthetic targets for reticular chemistry methods.Copyright (c) 2021 International Union of Crystallographyurn:issn:2053-2733O'Keeffe and Treacydoi:10.1107/S2053273321000218International Union of CrystallographyCrystallographic descriptions of isogonal piecewise linear embeddings of 1-periodic weaves and links (chains) are presented. Many of these are interesting synthetic targets for reticular chemistry methods.en1-PERIODIC STRUCTURES; WEAVES; LINKS; POLYCATENANES; CHAINSCrystallographic descriptions of isogonal piecewise linear embeddings of 1-periodic weaves and links (chains) are presented. Many of these are interesting synthetic targets for reticular chemistry methods.text/htmlIsogonal piecewise linear embeddings of 1-periodic weaves and some related structurestextMultipole electron densities and structural parameters from synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI)
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Multipole electron densities and structural parameters of inorganic and organic materials were evaluated on the basis of synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI).Copyright (c) 2021 International Union of Crystallographyurn:issn:2053-2733Bjarke Svane et al.doi:10.1107/S2053273320016605International Union of CrystallographyMultipole electron densities and structural parameters of inorganic and organic materials were evaluated on the basis of synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI).enELECTRON DENSITY; STRUCTURAL PARAMETERS; POWDER DIFFRACTION; MOLECULAR CRYSTALS; SYNCHROTRON RADIATIONMultipole electron densities and structural parameters of inorganic and organic materials were evaluated on the basis of synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI).text/htmlMultipole electron densities and structural parameters from synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI)textSpin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskite
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The paper reports on a new crystallographic method to refine a spin-resolved atomic orbital model against X-ray and polarized neutron diffraction data. Radial extension of atomic orbitals, their orientations and populations are obtained for each atom in the YTiO3 perovskite crystal.Copyright (c) 2021 International Union of Crystallographyurn:issn:2053-2733Iurii Kibalin et al.doi:10.1107/S205327332001637XInternational Union of CrystallographyThe paper reports on a new crystallographic method to refine a spin-resolved atomic orbital model against X-ray and polarized neutron diffraction data. Radial extension of atomic orbitals, their orientations and populations are obtained for each atom in the YTiO3 perovskite crystal.enATOMIC ORBITAL MODEL; TWO CENTERS TERM; POLARIZED NEUTRONS DIFFRACTION; X-RAY DIFFRACTION; PEROVSKITE; SPIN DENSITY; CHARGE DENSITY.; ATOMIC ORBITAL MODEL; POLARIZED NEUTRONS DIFFRACTION; X-RAY DIFFRACTION; PEROVSKITE; SPIN DENSITYThe paper reports on a new crystallographic method to refine a spin-resolved atomic orbital model against X-ray and polarized neutron diffraction data. Radial extension of atomic orbitals, their orientations and populations are obtained for each atom in the YTiO3 perovskite crystal.text/htmlSpin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskitetextArithmetic proof of multiplicity-weighted Euler characteristic for symmetrically arranged space-filling polyhedra
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A mathematical proof based on arithmetic argument is presented for the modified Euler characteristic χm = \mathop \sum \limits_{i = 0}^N \left({ - 1} \right){{\rm{\,}}^i}\mathop \sum \limits_{j = 1}^{n\left(i \right)} 1/m{\left({ij} \right)^{\rm{\,}}} = 0 (where the first summation runs from 0-dimensional vertices to the N-dimensional cell or "interior"), applicable to symmetrically arranged space-filling polytopes in N-dimensional space, where the contribution of each jth i-dimensional element of the polytope is weighted by a factor inversely proportional to its multiplicity m(ij).Copyright (c) 2021 International Union of Crystallographyurn:issn:2053-2733Bartosz Naskrecki et al.doi:10.1107/S2053273320016186International Union of CrystallographyA mathematical proof based on arithmetic argument is presented for the modified Euler characteristic χm = \mathop \sum \limits_{i = 0}^N \left({ - 1} \right){{\rm{\,}}^i}\mathop \sum \limits_{j = 1}^{n\left(i \right)} 1/m{\left({ij} \right)^{\rm{\,}}} = 0 (where the first summation runs from 0-dimensional vertices to the N-dimensional cell or "interior"), applicable to symmetrically arranged space-filling polytopes in N-dimensional space, where the contribution of each jth i-dimensional element of the polytope is weighted by a factor inversely proportional to its multiplicity m(ij).enEULER'S FORMULA; MULTIPLICITY-WEIGHTED EULER CHARACTERISTIC; SPACE-FILLING POLYHEDRA; POLYTOPES; ASYMMETRIC UNIT; DIRICHLET DOMAINS; MULTIPLICITY-WEIGHTED EULER'S FORMULA; POLYTOPES; ASYMMETRIC UNIT; DIRICHLET DOMAIN; UNIT CELLA mathematical proof based on arithmetic argument is presented for the modified Euler characteristic χm = \mathop \sum \limits_{i = 0}^N \left({ - 1} \right){{\rm{\,}}^i}\mathop \sum \limits_{j = 1}^{n\left(i \right)} 1/m{\left({ij} \right)^{\rm{\,}}} = 0 (where the first summation runs from 0-dimensional vertices to the N-dimensional cell or "interior"), applicable to symmetrically arranged space-filling polytopes in N-dimensional space, where the contribution of each jth i-dimensional element of the polytope is weighted by a factor inversely proportional to its multiplicity m(ij).text/htmlArithmetic proof of multiplicity-weighted Euler characteristic for symmetrically arranged space-filling polyhedratextSymmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21
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Binary and multinary nitrides in a wurtzitic arrangement are greatly interesting semiconductor materials. The group-subgroup relationship between the different structural types is established.Copyright (c) 2021 International Union of Crystallographyurn:issn:2053-2733Breternitz and Schorrdoi:10.1107/S2053273320015971International Union of CrystallographyBinary and multinary nitrides in a wurtzitic arrangement are greatly interesting semiconductor materials. The group-subgroup relationship between the different structural types is established.enGROUP-SUBGROUP RELATIONSHIPS; NITRIDE MATERIALS; WURTZITE-TYPE.; GROUP-SUBGROUP RELATIONSHIPS; NITRIDE MATERIALS; WURTZITE-TYPEBinary and multinary nitrides in a wurtzitic arrangement are greatly interesting semiconductor materials. The group-subgroup relationship between the different structural types is established.text/htmlSymmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21textX-ray microbeam diffraction in a crystal
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The diffraction of an X-ray microbeam in a crystal with boundary conditions in the cases of both geometrical optics and the Fresnel approximation was studied theoretically. Reciprocal-space maps and the distribution of the diffraction intensity of the microbeam inside the crystal were calculated.Copyright (c) 2021 International Union of Crystallographyurn:issn:2053-2733Punegov and Karpovdoi:10.1107/S2053273320015715International Union of CrystallographyThe diffraction of an X-ray microbeam in a crystal with boundary conditions in the cases of both geometrical optics and the Fresnel approximation was studied theoretically. Reciprocal-space maps and the distribution of the diffraction intensity of the microbeam inside the crystal were calculated.enDYNAMICAL DIFFRACTION THEORY; X-RAY MICROBEAMS; GEOMETRICAL OPTICS; FRESNEL APPROXIMATION; RECIPROCAL-SPACE MAPS; DYNAMICAL DIFFRACTION; KINEMATICAL APPROXIMATIONThe diffraction of an X-ray microbeam in a crystal with boundary conditions in the cases of both geometrical optics and the Fresnel approximation was studied theoretically. Reciprocal-space maps and the distribution of the diffraction intensity of the microbeam inside the crystal were calculated.text/htmlX-ray microbeam diffraction in a crystaltextDodecahedral structures with Mosseri–Sadoc tiles
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Copyright (c) 2021 International Union of Crystallographyurn:issn:2053-2733Nazife Ozdes Koca et al.doi:10.1107/S2053273320015399International Union of CrystallographyenICOSAHEDRAL QUASICRYSTALS; APERIODIC TILING; LATTICES; PROJECTIONS OF POLYTOPES; POLYHEDRAtext/htmlDodecahedral structures with Mosseri–Sadoc tilestext