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  • 1.
    Boström, Hanna
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry. Univ Oxford, Dept Chem, Inorgan Chem Lab, South Pk Rd, Oxford OX1 3QR, England.
    Tilts and shifts in molecular perovskites2020In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 22, no 5, p. 961-968Article in journal (Refereed)
    Abstract [en]

    Molecular perovskites have attracted widespread research attention for their diverse properties. Like inorganic perovskites, these systems are susceptible to displacive phase transitions of rigid octahedra. This study investigates the prevalence of the accessible rigid unit modes-conventional and unconventional tilts and columnar shifts-in the classes of molecular perovskites. Formate-based compounds prefer conventional tilting, as a result of its anti-anti binding mode. Azides, hypophosphites, and dicyanamides show a propensity for unconventional tilts and shifts, which relates to their flexible binding geometries.

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  • 2. Carlsson, Anna-Carin
    et al.
    Uhrbom, Martin
    Karim, Alavi
    Brath, Ulrika
    Gräfenstein, Jurgen
    Erdelyi, Mate
    Solvent effects on halogen bond symmetry2013In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 15, p. 3087-3092Article in journal (Refereed)
    Abstract [en]

    The symmetric arrangement of the iodine and bromine centred 3-center–4-electron halogen bond is revealed to remain preferred in a polar, aprotic solvent environment. Acetonitrile is unable to compete with pyridine for halogen bonding; however, its polarity weakly modulates the energy of the interaction and influences IPE-NMR experiments.

  • 3.
    Chen, Song
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Grandfield, Kathryn
    McMaster University.
    Yu, Shun
    KTH.
    Engqvist, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Xia, Wei
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Synthesis of calcium phosphate crystals with thin nacreous structure2016In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 18, no 6, p. 1064-1069Article in journal (Refereed)
    Abstract [en]

    Nacre-like structures have attracted great interest in recent years due to their outstanding toughness, stiffness and impact resistance. However, there is a challenge associated with engineering nacre-like calcium phosphate crystals. In this study, thin nacreous-like monetite sheets were synthesized in solutions guided by a surfactant. The influence of temperature, initial pH, Ca/P ratio, stirring time and the concentration of cetyltrimethylammonium bromide (CTAB) on the nacre-like structure has been studied. Findings showed that a nacre-like structure could only be formed at a high temperature (90 degrees C), high initial pH (11), sufficient stirring time (3 h), and under the presence of CTAB. A small-angle X-ray scattering experiment carried out at a synchrotron radiation facility showed that the distance between nanolayers was around 2.6 nm and TEM confirmed the fine sheet-like structure. The mechanism of the formation the nacre-like structure and its characterization were discussed.

  • 4. Fernandes, P. A.
    et al.
    Sousa, M. G.
    Salome, Pedro M. P.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Leitao, J. P.
    da Cunha, A. F.
    Thermodynamic pathway for the formation of SnSe and SnSe2 polycrystalline thin films by selenization of metal precursors2013In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 15, no 47, p. 10278-10286Article in journal (Refereed)
    Abstract [en]

    In this work, tin selenide thin films (SnSex) were grown on soda lime glass substrates by selenization of dc magnetron sputtered Sn metallic precursors. Selenization was performed at maximum temperatures in the range 300 degrees C to 570 degrees C. The thickness and the composition of the films were analysed using step profilometry and energy dispersive spectroscopy, respectively. The films were structurally and optically investigated by X-ray diffraction, Raman spectroscopy and optical transmittance and reflectance measurements. X-Ray diffraction patterns suggest that for temperatures between 300 degrees C and 470 degrees C, the films are composed of the hexagonal-SnSe2 phase. By increasing the temperature, the films selenized at maximum temperatures of 530 degrees C and 570 degrees C show orthorhombic-SnSe as the dominant phase with a preferential crystal orientation along the (400) crystallographic plane. Raman scattering analysis allowed the assignment of peaks at 119 cm(-1) and 185 cm(-1) to the hexagonal-SnSe2 phase and those at 108 cm(-1), 130 cm(-1) and 150 cm(-1) to the orthorhombic-SnSe phase. All samples presented traces of condensed amorphous Se with a characteristic Raman peak located at 255 cm(-1). From optical measurements, the estimated band gap energies for hexagonal-SnSe2 were close to 0.9 eV and 1.7 eV for indirect forbidden and direct transitions, respectively. The samples with the dominant orthorhombic-SnSe phase presented estimated band gap energies of 0.95 eV and 1.15 eV for indirect allowed and direct allowed transitions, respectively.

  • 5.
    Frykstrand, Sara
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Strietzel, Christian
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Forsgren, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Ångström, Jonas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Potin, Valerie
    Strømme, Maria
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Synthesis, electron microscopy and X-ray characterization of oxymagnesite, MgO∙2MgCO3, formed from amorphous magnesium carbonate2014In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 16, no 47, p. 10837-10844Article in journal (Refereed)
    Abstract [en]

    At present, the peculiar compound called oxymagnesite, MgO center dot 2MgCO(3), an intermediate formed during thermal decomposition of hydrated magnesium carbonates, has only been described a handful of times without a distinct description of its formation or morphology. In the current work we present the first scanning and transmission electron microscopy images of an oxymagnesite crystal together with its crystallographic data. Oxymagnesite was synthesized in a controlled manner via decomposition of amorphous magnesium carbonates (AMCs) subjected to varying relative humidity. We show that oxymagnesite is formed only when AMC is hydrated above a certain level, which we attribute to structural inequivalence between CO3 groups induced by water in AMC subjected to high humidity resulting in a weakening of some of the Mg-CO3 bonds. The study provides an understanding of the conditions needed for oxymagnesite formation and shows how hydrated AMCs can be used as precursors of different types of magnesium carbonates.

  • 6.
    Malaza, Siphelele S. P.
    et al.
    University of Johannesburg, Centre for Synthesis and Catalysis Department of Chemical Sciences, Faculty of Science, Kingsway Campus: C2 Lab 328, Auckland Park, 2006, South Africa.
    Mehlana, Gift
    Department of Chemical Technology, Faculty of Science and Technology, Midlands State University, 9055 Senga Road, Gweru, Zimbabwe.
    Cheung, Ocean
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Materials Science and Engineering, Nanotechnology and Functional Materials.
    Hunter, Roger
    Department of Chemistry, University of Cape Town, Rondebosch, 7701, Cape Town, South Africa.
    Makhubela, Banothile C. E.
    University of Johannesburg, Centre for Synthesis and Catalysis Department of Chemical Sciences, Faculty of Science, Kingsway Campus: C2 Lab 328, Auckland Park, 2006, South Africa.
    Crystalline Cu(ii) metal–organic frameworks based on a carboxamide pincer ligand and an NCONCON–Pd(ii) pincer complex2021In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 23, no 42, p. 7418-7424Article in journal (Refereed)
    Abstract [en]

    Two new metal–organic frameworks (MOFs) with copper(II) paddlewheel secondary building units are presented. Cu-MOF and Pd@Cu-MOF were prepared in open air at room temperature from a pincer ligand 4,4′-((pyridine-2,6-dicarbonyl)bis(azanediyl))dibenzoic acid (L1) and a pincer complex NCONCON–Pd(II) (C1), respectively. The two crystalline 2-D frameworks Pd@Cu-MOF and Cu-MOF were characterized as microporous materials with Brunauer–Emmett–Teller (BET) surface areas of 12 m2 g−1 and 33 m2 g−1, respectively. Gas adsorption experiments revealed a low uptake of carbon dioxide by these materials attributed to crystal-to-crystal transformation of the MOFs upon activation.

  • 7.
    Pani, Marcella
    et al.
    Univ Genoa, Dept Chem & Ind Chem, DCCI, Via Dodecaneso 31, I-16146 Genoa, Italy.;CNR SPIN, Corso Perrone 24, I-16152 Genoa, Italy..
    Provino, Alessia
    Univ Genoa, Dept Chem & Ind Chem, DCCI, Via Dodecaneso 31, I-16146 Genoa, Italy.;CNR SPIN, Corso Perrone 24, I-16152 Genoa, Italy..
    Smetana, Volodymyr
    Stockholm Univ, Dept Mat & Environm Chem, S-10691 Stockholm, Sweden..
    Shtender, Vitalii
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Bernini, Cristina
    CNR SPIN, Corso Perrone 24, I-16152 Genoa, Italy..
    Mudring, Anja-Verena
    Stockholm Univ, Dept Mat & Environm Chem, S-10691 Stockholm, Sweden.;253 Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark.;253 Aarhus Univ, iNANO, DK-8000 Aarhus C, Denmark..
    Manfrinetti, Pietro
    Univ Genoa, Dept Chem & Ind Chem, DCCI, Via Dodecaneso 31, I-16146 Genoa, Italy.;CNR SPIN, Corso Perrone 24, I-16152 Genoa, Italy..
    Four ternary silicides in the La-Ni-Si system: from polyanionic layers to frameworks2022In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 24, no 47, p. 8219-8228Article in journal (Refereed)
    Abstract [en]

    The central part of the La-Ni-Si system has been investigated at 800 degrees C by means of single crystal X-ray diffraction, microscopy and analytical microprobe techniques. The result led to the identification of four new metal-rich silicides: LaNi2Si (R3m, a = 4.0263(3) angstrom, c = 15.066(2) angstrom, Z = 3), La2Ni3Si2 (P2(1)/c, a = 6.8789(7) angstrom, b = 6.2167(3) angstrom, c = 12.214(1) angstrom, beta = 90.92(1), Z = 4), La3Ni3Si2 (Pnma, a = 7.501(2) angstrom, b = 14.316(4) angstrom, c = 6.149(2) angstrom, Z = 4), La6Ni7Si4 (Pbcm, a = 6.066(1) angstrom, b = 7.488(1) angstrom, c = 29.682(5) angstrom, Z = 4). LaNi2Si belongs to the SrCu2Ga structure type, which is not represented among silicides, while La2Ni3Si2 crystallizes in its own structure type. Both compounds feature layered polyanionic motifs consisting of Ni and Si, which are separated by La. Instead, La6Ni7Si4 and La3Ni3Si2 are characterized by polyanionic networks. The former compound belongs to the Pr6Ni7Si4 structure type, with only two other representatives (Ce and Nd); the latter has been observed only with Rh and Ir. The two structures reveal close structural relationships having multiple identical slabs. Tight-binding electronic structure calculations by linear muffin-tin-orbital methods were performed for LaNi2Si, La2Ni3Si2 and La3Ni3Si2 to gain insights into their structure-bonding relationships. Their band structures suggest a metallic character for all compounds. The overall crystal orbital Hamilton populations are dominated by polar Ni-Si bonds, though homoatomic Ni-Ni and La-Ni(Si) bond contributions are not negligible. The variety of bonding patterns may serve as a logical explanation for the number of discovered compounds in this system as well as for the diversity of the observed structures.

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  • 8. Szlachetko, Jakub
    et al.
    Sa, Jacinto
    Rational design of oxynitride materials: From theory to experiment2013In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 15, no 14, p. 2583-2587Article in journal (Refereed)
1 - 8 of 8
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