Forthcoming article in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
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Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.en-gbCopyright (c) 2024 International Union of CrystallographyInternational Union of CrystallographyInternational Union of CrystallographytextActa Crystallographica Section B Structural Science, Crystal Engineering and Materialstext/htmlActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.https://journals.iucr.orgurn:issn:2052-519212002-01-01T00:00+00:00dailyCopyright (c) 2024 International Union of CrystallographyActa Crystallographica Section B Structural Science, Crystal Engineering and Materialsurn:issn:2052-5192med@iucr.orgForthcoming article in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materialshttp://journals.iucr.org/logos/rss10b.gif
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Still imageSupramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design
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Robustness of supramolecular synthons in the lamotrigine solvates and hydrate has been investigated in order to be applied for the lamotrigine cocrystals design.Gordana Pavlović et al.textSupramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal designtext/htmlCOCRYSTALS; LAMOTRIGINE; SOLVATES; CRYSTAL ENGINEERING; SUPRAMOLECULAR SYNTHONSInternational Union of CrystallographyenRobustness of supramolecular synthons in the lamotrigine solvates and hydrate has been investigated in order to be applied for the lamotrigine cocrystals design.Robustness of supramolecular synthons in the lamotrigine solvates and hydrate has been investigated in order to be applied for the lamotrigine cocrystals design.urn:issn:2052-5206doi:10.1107/S2052520624002567Copyright (c) 2024 International Union of CrystallographyHydrogen- and halogen-bonding-directed trimeric supramolecular motifs in di[?]halogenated 1,2,4-triazoles
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The presence of three unique trimeric supramolecular motifs in the crystal structures of dihalogenated 1,2,4-triazole derivatives is explored.Shukla and SentextHydrogen- and halogen-bonding-directed trimeric supramolecular motifs in di[?]halogenated 1,2,4-triazolestext/html1,2,4-TRIAZOLES; HYDROGEN BONDING; HALOGEN BONDING; CRYSTAL ENGINEERING; SUPRAMOLECULAR MOTIFInternational Union of CrystallographyenThe presence of three unique trimeric supramolecular motifs in the crystal structures of dihalogenated 1,2,4-triazole derivatives is explored.The presence of three unique trimeric supramolecular motifs in the crystal structures of dihalogenated 1,2,4-triazole derivatives is explored.urn:issn:2052-5206doi:10.1107/S2052520624002427Copyright (c) 2024 International Union of CrystallographySolid State Materials Chemistry. By Patrick M. Woodward, Pavel Karen, John S. O. Evans and Thomas Vogt. Cambridge University Press, 2021. Hardcover. Pp. 708. Price EUR 81.69. ISBN 9780521873253
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Leopoldo SuescuntextSolid State Materials Chemistry. By Patrick M. Woodward, Pavel Karen, John S. O. Evans and Thomas Vogt. Cambridge University Press, 2021. Hardcover. Pp. 708. Price EUR 81.69. ISBN 9780521873253text/htmlBOOK REVIEW; SOLID-STATE CHEMISTRY; MATERIALS CHEMISTRYInternational Union of Crystallographyenurn:issn:2052-5206doi:10.1107/S2052520624002166Copyright (c) 2024 International Union of CrystallographyGrowth, crystal structure and IR luminescence of KSrY1–xErx(BO3)2
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A series of novel KSrY1–xErx(BO3)2 (x = 0–1) phosphors, emitting near-infrared radiation, was synthesized by solid-state methods. A strong emission of Er3+ electron transition 4I13/2 → 4I15/2 was detected within the 1529–1549 nm range.Artem B. Kuznetsov et al.textGrowth, crystal structure and IR luminescence of KSrY1–xErx(BO3)2text/htmlCRYSTAL GROWTH; RAMAN; HT-SCXRD; DFT; LUMINESCENCEInternational Union of CrystallographyenA series of novel KSrY1–xErx(BO3)2 (x = 0–1) phosphors, emitting near-infrared radiation, was synthesized by solid-state methods. A strong emission of Er3+ electron transition 4I13/2 → 4I15/2 was detected within the 1529–1549 nm range.A series of novel KSrY1–xErx(BO3)2 (x = 0–1) phosphors, emitting near-infrared radiation, was synthesized by solid-state methods. A strong emission of Er3+ electron transition 4I13/2 → 4I15/2 was detected within the 1529–1549 nm range.urn:issn:2052-5206doi:10.1107/S205252062400177XCopyright (c) 2024 International Union of CrystallographyCrystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materials
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The crystal structure in space group R3c in a high-temperature polymorph of SrZr4P6O24 and CaZr4P6O24 was solved with Fourier difference mapping. The thermal expansion tensors for several NaZr2P3O12-type materials were measured from 25 to 1500°C and crystallographic thermal expansion mechanisms investigated.B. S. Hulbert et al.textCrystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materialstext/htmlNZP-TYPE MATERIALS; CAZR4(PO4)6; SRZR4(PO4)6; PHASE TRANSFORMATION; THERMAL EXPANSION; STRUCTURE SOLUTION; FOURIER DIFFERENCE MAP; POWDER DIFFRACTIONInternational Union of CrystallographyenThe crystal structure in space group R3c in a high-temperature polymorph of SrZr4P6O24 and CaZr4P6O24 was solved with Fourier difference mapping. The thermal expansion tensors for several NaZr2P3O12-type materials were measured from 25 to 1500°C and crystallographic thermal expansion mechanisms investigated.The crystal structure in space group R3c in a high-temperature polymorph of SrZr4P6O24 and CaZr4P6O24 was solved with Fourier difference mapping. The thermal expansion tensors for several NaZr2P3O12-type materials were measured from 25 to 1500°C and crystallographic thermal expansion mechanisms investigated.urn:issn:2052-5206doi:10.1107/S2052520624001598Copyright (c) 2024 International Union of CrystallographyAttractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressure
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The structure of [Rb(18-crown-6)][SbCl6] is studied under high pressure. This sample serves as a compression model, demonstrating the influence of both attractive London dispersion forces and repulsive forces in the crystal affecting its behavior under extreme pressure.Eduard B. Rusanov et al.textAttractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressuretext/htmlX-RAY DIFFRACTION; HIGH PRESSURE; CROWN ETHER; ATTRACTIVE AND REPULSIVE FORCES; ALKALI METAL COMPLEXESInternational Union of CrystallographyenThe structure of [Rb(18-crown-6)][SbCl6] is studied under high pressure. This sample serves as a compression model, demonstrating the influence of both attractive London dispersion forces and repulsive forces in the crystal affecting its behavior under extreme pressure.The structure of [Rb(18-crown-6)][SbCl6] is studied under high pressure. This sample serves as a compression model, demonstrating the influence of both attractive London dispersion forces and repulsive forces in the crystal affecting its behavior under extreme pressure.urn:issn:2052-5206doi:10.1107/S2052520624001586Copyright (c) 2024 International Union of CrystallographyThree-dimensional electron diffraction on clinkers: the belite α′H incommensurate modulated structure
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Three-dimensional electron diffraction is comprehensively used to characterize different specimens of commercial clinkers for cement. The crystallographic analysis has enabled the crystal structure determination of belite α′H as an incommensurate modulated structure with q ≃ 0.376a* and superspace group Pnma(α00)0ss.Sergi Plana-Ruiz et al.textThree-dimensional electron diffraction on clinkers: the belite α′H incommensurate modulated structuretext/htmlTHREE-DIMENSIONAL ELECTRON DIFFRACTION; 3D ED; ELECTRON MICROSCOPY; MODULATED STRUCTURES; CEMENTInternational Union of CrystallographyenThree-dimensional electron diffraction is comprehensively used to characterize different specimens of commercial clinkers for cement. The crystallographic analysis has enabled the crystal structure determination of belite α′H as an incommensurate modulated structure with q ≃ 0.376a* and superspace group Pnma(α00)0ss.Three-dimensional electron diffraction is comprehensively used to characterize different specimens of commercial clinkers for cement. The crystallographic analysis has enabled the crystal structure determination of belite α′H as an incommensurate modulated structure with q ≃ 0.376a* and superspace group Pnma(α00)0ss.urn:issn:2052-5206doi:10.1107/S205252062400146XCopyright (c) 2024 International Union of CrystallographyPolymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles
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A design is tested for a polymorph search algorithm relevant for enhanced sampling of crystal structures based on the relation between internal molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Molecules are represented as extended variables within a thermal reservoir. Unit-cell variables are generated using pseudo-random sampling incorporating a harmonic coupling to extended variables.Chan and TuckermantextPolymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensemblestext/htmlCRYSTAL STRUCTURE PREDICTION (CSP); POLYMORPHISM; ENHANCED SAMPLING; LATTICE ENSEMBLE FREE ENERGIESInternational Union of CrystallographyenA design is tested for a polymorph search algorithm relevant for enhanced sampling of crystal structures based on the relation between internal molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Molecules are represented as extended variables within a thermal reservoir. Unit-cell variables are generated using pseudo-random sampling incorporating a harmonic coupling to extended variables.A design is tested for a polymorph search algorithm relevant for enhanced sampling of crystal structures based on the relation between internal molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Molecules are represented as extended variables within a thermal reservoir. Unit-cell variables are generated using pseudo-random sampling incorporating a harmonic coupling to extended variables.urn:issn:2052-5206doi:10.1107/S205252062400132XCopyright (c) 2024 International Union of CrystallographyEffect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives
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The methods of synthesis and structures of the derivatives of terphenyl dicarboxylic acid are described. These compounds are promising ligands for metal–organic frameworks.Artyom A. Osipov et al.textEffect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivativestext/htmlTERPHENYLDICARBOXYLIC ACID; BIPHENYLDICARBOXYLIC ACID; HALOGEN BONDSInternational Union of CrystallographyenThe methods of synthesis and structures of the derivatives of terphenyl dicarboxylic acid are described. These compounds are promising ligands for metal–organic frameworks.The methods of synthesis and structures of the derivatives of terphenyl dicarboxylic acid are described. These compounds are promising ligands for metal–organic frameworks.urn:issn:2052-5206doi:10.1107/S2052520624001318Copyright (c) 2024 International Union of CrystallographyStructural changes in Rochelle salt on phase transitions revisited in a multi-temperature single-crystal X-ray diffraction study
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Anisotropic displacement parameters for K1 atoms and the interatomic distances in the crystal structure of Rochelle salt were refined based on single-crystal X-ray diffraction at multiple temperatures on cooling from 308 to 100 K across the high-temperature paraelectric ↔ ferroelectric ↔ low-temperature paraelectric phase transitions points. Data add to the understanding of the structural distortions and disorder accompanying these transitions and suggest that the high-temperature and the low-temperature paraelectric phases are probably the same phase.Svetlana S. Sharaya et al.textStructural changes in Rochelle salt on phase transitions revisited in a multi-temperature single-crystal X-ray diffraction studytext/htmlMOLECULAR FERROELECTRICS; ROCHELLE SALT; VARIABLE-TEMPERATURE X-RAY DIFFRACTION; ANISOTROPIC DISPLACEMENT PARAMETER ANALYSIS; PARAELECTRIC PHASES; DISORDER MODELSInternational Union of CrystallographyenAnisotropic displacement parameters for K1 atoms and the interatomic distances in the crystal structure of Rochelle salt were refined based on single-crystal X-ray diffraction at multiple temperatures on cooling from 308 to 100 K across the high-temperature paraelectric ↔ ferroelectric ↔ low-temperature paraelectric phase transitions points. Data add to the understanding of the structural distortions and disorder accompanying these transitions and suggest that the high-temperature and the low-temperature paraelectric phases are probably the same phase.Anisotropic displacement parameters for K1 atoms and the interatomic distances in the crystal structure of Rochelle salt were refined based on single-crystal X-ray diffraction at multiple temperatures on cooling from 308 to 100 K across the high-temperature paraelectric ↔ ferroelectric ↔ low-temperature paraelectric phase transitions points. Data add to the understanding of the structural distortions and disorder accompanying these transitions and suggest that the high-temperature and the low-temperature paraelectric phases are probably the same phase.urn:issn:2052-5206doi:10.1107/S205252062400115XCopyright (c) 2024 International Union of CrystallographyThe physical space model of the Tsai-type quasicrystal
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The structural modeling of the CdYb quasicrystal was carried out in real space with the Ammann–Kramer–Neri tiling. The structural refinement is performed for two independent models where the origin of the tiling obtained by the projection method is set in the vertex or the body center of the 6D unit cell.Ireneusz Buganski et al.textThe physical space model of the Tsai-type quasicrystaltext/htmlQUASICRYSTAL; STRUCTURE REFINEMENT; ICOSAHEDRAL SYMMETRY; TSAI CLUSTER; BERGMAN CLUSTERInternational Union of CrystallographyenThe structural modeling of the CdYb quasicrystal was carried out in real space with the Ammann–Kramer–Neri tiling. The structural refinement is performed for two independent models where the origin of the tiling obtained by the projection method is set in the vertex or the body center of the 6D unit cell.The structural modeling of the CdYb quasicrystal was carried out in real space with the Ammann–Kramer–Neri tiling. The structural refinement is performed for two independent models where the origin of the tiling obtained by the projection method is set in the vertex or the body center of the 6D unit cell.urn:issn:2052-5206doi:10.1107/S2052520624000763Copyright (c) 2024 International Union of CrystallographyElastic and inelastic strain in submicron-thick ZnO epilayers grown on r-sapphire substrates by metal–organic vapour phase deposition
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Sub-micron a-ZnO epilayers (12 to 770 nm) grown on r-sapphire by MOCVD have been analysed using SEM, HRXRD, UPS, XPS and HRTEM. The distortion of the unit cell has been determined and the consequent strain shows a transition from an inelastic to an elastic state, separated by a critical thickness; a method to experimentally determine this critical thickness is given.Maria Carmen Martinez-Tomas et al.textElastic and inelastic strain in submicron-thick ZnO epilayers grown on r-sapphire substrates by metal–organic vapour phase depositiontext/htmlHIGH-RESOLUTION X-RAY DIFFRACTION (HRXRD); THIN FILMS; UNIT-CELL PARAMETERS; ELASTIC STRAIN; INELASTIC STRAIN; CRITICAL THICKNESSInternational Union of CrystallographyenSub-micron a-ZnO epilayers (12 to 770 nm) grown on r-sapphire by MOCVD have been analysed using SEM, HRXRD, UPS, XPS and HRTEM. The distortion of the unit cell has been determined and the consequent strain shows a transition from an inelastic to an elastic state, separated by a critical thickness; a method to experimentally determine this critical thickness is given.Sub-micron a-ZnO epilayers (12 to 770 nm) grown on r-sapphire by MOCVD have been analysed using SEM, HRXRD, UPS, XPS and HRTEM. The distortion of the unit cell has been determined and the consequent strain shows a transition from an inelastic to an elastic state, separated by a critical thickness; a method to experimentally determine this critical thickness is given.urn:issn:2052-5206doi:10.1107/S2052520624000441Copyright (c) 2024 International Union of CrystallographyElastic and piezoelectric properties of β-glycine – a quantum crystallography view on intermolecular interactions and a high-pressure phase transition
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Elastic and piezoelectric properties of β-glycine were studied in relation to the electron density distribution in the crystal structure. Structural strain of β-glycine crystals under high external pressure was interpreted. The mechanism of a high-pressure phase transition is discussed.Mark Khainovsky et al.textElastic and piezoelectric properties of β-glycine – a quantum crystallography view on intermolecular interactions and a high-pressure phase transitiontext/htmlQUANTUM CRYSTALLOGRAPHY; STRUCTURES UNDER EXTREME CONDITIONS; FUNCTIONAL MATERIALS; PHASE TRANSITIONS IN MATERIALS; HYDROGEN BONDSInternational Union of CrystallographyenElastic and piezoelectric properties of β-glycine were studied in relation to the electron density distribution in the crystal structure. Structural strain of β-glycine crystals under high external pressure was interpreted. The mechanism of a high-pressure phase transition is discussed.Elastic and piezoelectric properties of β-glycine were studied in relation to the electron density distribution in the crystal structure. Structural strain of β-glycine crystals under high external pressure was interpreted. The mechanism of a high-pressure phase transition is discussed.urn:issn:2052-5206doi:10.1107/S2052520624000428Copyright (c) 2024 International Union of CrystallographyStudy on the vertical Bridgman method of melt-grown CsPbBr3 single crystals for nuclear radiation detection
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High quality CsPbBr3 single crystals suitable for use in γ-ray detection are grown by the vertical Bridgman method and an optimized single crystal is proved to meet the basic requirement for high-energy nuclear radiation detection.Mingzhi Zhang et al.textStudy on the vertical Bridgman method of melt-grown CsPbBr3 single crystals for nuclear radiation detectiontext/htmlCSPBBR3 SINGLE CRYSTAL; CRYSTAL GROWTH; VERTICAL BRIDGMAN METHOD; CRYSTAL QUALITY; CRYSTAL PERFORMANCEInternational Union of CrystallographyenHigh quality CsPbBr3 single crystals suitable for use in γ-ray detection are grown by the vertical Bridgman method and an optimized single crystal is proved to meet the basic requirement for high-energy nuclear radiation detection.High quality CsPbBr3 single crystals suitable for use in γ-ray detection are grown by the vertical Bridgman method and an optimized single crystal is proved to meet the basic requirement for high-energy nuclear radiation detection.urn:issn:2052-5206doi:10.1107/S2052520624000398Copyright (c) 2024 International Union of Crystallography