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Crystals, Volume 6, Issue 1 (January 2016)

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Editorial

Jump to: Research, Review

Open AccessEditorial Crystal Dislocations
Crystals 2016, 6(1), 9; doi:10.3390/cryst6010009
Received: 28 December 2015 / Accepted: 4 January 2016 / Published: 6 January 2016
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Abstract
Crystal dislocations were invisible until the mid-20th century although their presence had been inferred; the atomic and molecular scale dimensions had prevented earlier discovery. Now they are normally known to be just about everywhere, for example, in the softest molecularly-bonded crystals as well
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Crystal dislocations were invisible until the mid-20th century although their presence had been inferred; the atomic and molecular scale dimensions had prevented earlier discovery. Now they are normally known to be just about everywhere, for example, in the softest molecularly-bonded crystals as well as within the hardest covalently-bonded diamonds. The advent of advanced techniques of atomic-scale probing has facilitated modern observations of dislocations in every crystal structure-type, particularly by X-ray diffraction topography and transmission electron microscopy. The present Special Issue provides a flavor of their ubiquitous presences, their characterizations and, especially, their influence on mechanical and electrical properties. Full article
(This article belongs to the Special Issue Crystal Dislocations)
Open AccessEditorial Acknowledgement to Reviewers of Crystals in 2015
Crystals 2016, 6(1), 15; doi:10.3390/cryst6010015
Received: 21 January 2016 / Accepted: 21 January 2016 / Published: 21 January 2016
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Abstract
The editors of Crystals would like to express their sincere gratitude to the following reviewers for assessing manuscripts in 2015. [...] Full article

Research

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Open AccessArticle Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces
Crystals 2016, 6(1), 1; doi:10.3390/cryst6010001
Received: 26 October 2015 / Revised: 18 November 2015 / Accepted: 17 December 2015 / Published: 22 December 2015
Cited by 6 | PDF Full-text (785 KB) | HTML Full-text | XML Full-text
Abstract
Molecular-dynamics simulations have been carried out to study diffusion of water molecules adsorbed to anatase-(101) and rutile-(110) interfaces at room temperature (300 K). The mean squared displacement (MSD) of the adsorbed water layers were determined to estimate self-diffusivity therein, and the mobility of
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Molecular-dynamics simulations have been carried out to study diffusion of water molecules adsorbed to anatase-(101) and rutile-(110) interfaces at room temperature (300 K). The mean squared displacement (MSD) of the adsorbed water layers were determined to estimate self-diffusivity therein, and the mobility of these various layers was gauged in terms of the “swopping” of water molecules between them. Diffusivity was substantially higher within the adsorbed monolayer at the anatase-(101) surface, whilst the anatase-(101) surface’s more open access facilitates easier contact of adsorbed water molecules with those beyond the first layer, increasing the level of dynamical inter-layer exchange and mobility of the various layers. It is hypothesised that enhanced ease of access of water to the anatase-(101) surface helps to rationalise experimental observations of its comparatively greater photo-activity. Full article
(This article belongs to the Special Issue Analysis of Hydrogen Bonds in Crystals) Printed Edition available
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Open AccessArticle Structural Elucidation of α-Cyclodextrin-Succinic Acid Pseudo Dodecahydrate: Expanding the Packing Types of α-Cyclodextrin Inclusion Complexes
Crystals 2016, 6(1), 2; doi:10.3390/cryst6010002
Received: 16 November 2015 / Revised: 14 December 2015 / Accepted: 16 December 2015 / Published: 24 December 2015
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Abstract
This paper reports a new packing type of α-cyclodextrin inclusion complexes, obtained here with succinic acid under low-temperature crystallization conditions. The structure of the 1:1 complex is characterized by heavy disorder of the guest, the solvent, and part of the host. The crystal
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This paper reports a new packing type of α-cyclodextrin inclusion complexes, obtained here with succinic acid under low-temperature crystallization conditions. The structure of the 1:1 complex is characterized by heavy disorder of the guest, the solvent, and part of the host. The crystal packing belongs to the known channel-type structure; the basic structural unit is composed of cyclodextrin trimers, as opposed to the known isolated molecular or dimeric constructs, packed along the c-axis. Each trimer is made of crystallographically independent molecules assembled in a stacked vase-like cluster. A multi-temperature single-crystal X-ray diffraction analysis reveals the presence of dynamic disorder. Full article
(This article belongs to the Special Issue Analysis of Hydrogen Bonds in Crystals) Printed Edition available
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Open AccessArticle [FHF]—The Strongest Hydrogen Bond under the Influence of External Interactions
Crystals 2016, 6(1), 3; doi:10.3390/cryst6010003
Received: 10 November 2015 / Revised: 15 December 2015 / Accepted: 17 December 2015 / Published: 25 December 2015
Cited by 2 | PDF Full-text (2403 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
A search through the Cambridge Structural Database (CSD) for crystal structures containing the [FHF] anion was carried out. Forty five hydrogen bifluoride structures were found mainly with the H-atom moved from the mid-point of the F…F distance. However several [FHF] systems
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A search through the Cambridge Structural Database (CSD) for crystal structures containing the [FHF] anion was carried out. Forty five hydrogen bifluoride structures were found mainly with the H-atom moved from the mid-point of the F…F distance. However several [FHF] systems characterized by D∞h symmetry were found, the same as this anion possesses in the gas phase. The analysis of CSD results as well as the analysis of results of ab initio calculations on the complexes of [FHF] with Lewis acid moieties show that the movement of the H-atom from the central position depends on the strength of interaction of this anion with external species. The analysis of the electron charge density distribution in complexes of [FHF] was performed with the use of the Quantum Theory of Atoms in Molecules (QTAIM) approach and the Natural Bond Orbitals (NBO) method. Full article
(This article belongs to the Special Issue Analysis of Hydrogen Bonds in Crystals) Printed Edition available
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Open AccessArticle Synthesis, Crystal Structure, DFT Study and Antifungal Activity of 4-(5-((4-Bromobenzyl) thio)-4-Phenyl-4H-1,2,4-Triazol-3-yl)pyridine
Crystals 2016, 6(1), 4; doi:10.3390/cryst6010004
Received: 17 November 2015 / Revised: 22 December 2015 / Accepted: 22 December 2015 / Published: 25 December 2015
Cited by 2 | PDF Full-text (1448 KB) | HTML Full-text | XML Full-text
Abstract
The title compound 4-(5-((4-bromobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine (C20H15BrN4S) was synthesized, and its structure was confirmed by 1H NMR, MS and elemental analyses and single-crystal X-ray structure determination. It crystallizes in the triclinic space group P-1 with a
[...] Read more.
The title compound 4-(5-((4-bromobenzyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)pyridine (C20H15BrN4S) was synthesized, and its structure was confirmed by 1H NMR, MS and elemental analyses and single-crystal X-ray structure determination. It crystallizes in the triclinic space group P-1 with a = 7.717(3), b = 9.210(3), c = 13.370(5) Å, α = 80.347(13), β = 77.471(13), γ = 89.899(16)°, V = 913.9(6) Å3, Z = 2 and R = 0.0260 for 3145 observed reflections with I > 2σ(I). A Density functional theory (DFT) (B3LYP/6-31G) calculation of the title molecule was carried out. The full geometry optimization was carried out using a 6-31G basis set, and the frontier orbital energy. Atomic net charges are discussed. Calculated bond lengths and bond angles were found to differ from experimental values, and the compound exhibits moderate antifungal activity. Full article
Open AccessArticle Constructor Graphs as Useful Tools for the Classification of Hydrogen Bonded Solids: The Case Study of the Cationic (Dimethylphosphoryl)methanaminium (dpmaH+) Tecton
Crystals 2016, 6(1), 6; doi:10.3390/cryst6010006
Received: 22 November 2015 / Revised: 19 December 2015 / Accepted: 28 December 2015 / Published: 31 December 2015
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Abstract
The structural chemistry of a series of dpmaH (dpmaH = (dimethylphosphoryl)methanaminium) salts has been investigated using constructor graph representations to visualize structural dependencies, covering the majority of known dpmaH salts. It is shown that the structurally related α-aminomethylphosphinic acid
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The structural chemistry of a series of dpmaH (dpmaH = (dimethylphosphoryl)methanaminium) salts has been investigated using constructor graph representations to visualize structural dependencies, covering the majority of known dpmaH salts. It is shown that the structurally related α-aminomethylphosphinic acid can be integrated in the systematology of the dpmaH salts. Those dpmaH salts with counter anions that are weak hydrogen bond acceptors (ClO4, SnCl62−, IrCl62−,I) tend to form head-to-tail hydrogen bonded moieties purely consisting of dpmaH+ cations as the primarily structural motif. In structures with weak to very weak hydrogen bonds between the dpmaH+ cations and the counter anions, the anions fill the gaps in the structures. In salts with medium to strong hydrogen bond acceptor counter ions (Cl, NO3, PdCl42−), the predominant structural motif is a double head-to-tail hydrogen bonded (dpmaH+)2 dimer. These dimeric units form further NH···X hydrogen bonds to neighboring counter anions X, which results in one-dimensional and two-dimensional architectures. Full article
(This article belongs to the Special Issue Analysis of Hydrogen Bonds in Crystals) Printed Edition available
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Open AccessArticle Electrostatic Potentials, Intralattice Attractive Forces and Crystal Densities of Nitrogen-Rich C,H,N,O Salts
Crystals 2016, 6(1), 7; doi:10.3390/cryst6010007
Received: 9 December 2015 / Revised: 28 December 2015 / Accepted: 30 December 2015 / Published: 4 January 2016
Cited by 8 | PDF Full-text (4623 KB) | HTML Full-text | XML Full-text
Abstract
The computed electrostatic potentials on C,H,N,O molecular solids and nitrogen-rich C,H,N,O salts are used in analyzing and comparing intralattice attractive forces and crystal densities in these two categories of compounds. Nitrogen-rich C,H,N,O salts are not an assured path to high densities. To increase
[...] Read more.
The computed electrostatic potentials on C,H,N,O molecular solids and nitrogen-rich C,H,N,O salts are used in analyzing and comparing intralattice attractive forces and crystal densities in these two categories of compounds. Nitrogen-rich C,H,N,O salts are not an assured path to high densities. To increase the likelihood of high densities, small cations and large anions are suggested. Caution is recommended in predicting benefits of nitrogen-richness for explosive compounds. Full article
(This article belongs to the Special Issue Nitrogen-Rich Salts)
Open AccessCommunication Enantiopure Radical Cation Salt Based on Tetramethyl-Bis(ethylenedithio)-Tetrathiafulvalene and Hexanuclear Rhenium Cluster
Crystals 2016, 6(1), 8; doi:10.3390/cryst6010008
Received: 8 December 2015 / Revised: 28 December 2015 / Accepted: 31 December 2015 / Published: 5 January 2016
Cited by 2 | PDF Full-text (1716 KB) | HTML Full-text | XML Full-text
Abstract
Electrocrystallization of the (S,S,S,S) enantiomer of tetramethyl-bis(ethylenedithio)-tetrathiafulvalene donor 1 in the presence of the dianionic hexanuclear rhenium (III) cluster [Re6S6Cl8]2− affords a crystalline radical cation salt formulated as [(S)-1]2
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Electrocrystallization of the (S,S,S,S) enantiomer of tetramethyl-bis(ethylenedithio)-tetrathiafulvalene donor 1 in the presence of the dianionic hexanuclear rhenium (III) cluster [Re6S6Cl8]2− affords a crystalline radical cation salt formulated as [(S)-1]2·Re6S6Cl8, in which the methyl substituents of the donors adopt an unprecedented all-axial conformation. A complex set of intermolecular TTF···TTF and cluster···TTF interactions sustain an original tridimensional architecture. Full article
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Open AccessArticle Accelerated Approach for the Band Structures Calculation of Phononic Crystals by Finite Element Method
Crystals 2016, 6(1), 11; doi:10.3390/cryst6010011
Received: 22 December 2015 / Revised: 11 January 2016 / Accepted: 12 January 2016 / Published: 14 January 2016
Cited by 2 | PDF Full-text (11017 KB) | HTML Full-text | XML Full-text
Abstract
We present here a fast and easily realized computational approach based on the finite element methods with consistent and lumped mass matrices (CM-FEM and LM-FEM, respectively), and the Bloch’s theorem, to calculate the elastic band structures of phononic crystals. Two improvements, the adjustment
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We present here a fast and easily realized computational approach based on the finite element methods with consistent and lumped mass matrices (CM-FEM and LM-FEM, respectively), and the Bloch’s theorem, to calculate the elastic band structures of phononic crystals. Two improvements, the adjustment of the introduction of Bloch’s theorem as well as weighting treatment of consistent and lumped mass matrices, are performed. Numerical simulations show that convergence speed is accelerated obviously. Furthermore, the method is verified by analytical solutions in specified homogeneous cases. It is concluded that compared with CM-FEM or LM-FEM, the present method gives higher precision results with sparser mesh and takes less time. Full article
(This article belongs to the Special Issue Phononic Crystals)
Open AccessArticle Formation Mechanism of Porous Cu3Sn Intermetallic Compounds by High Current Stressing at High Temperatures in Low-Bump-Height Solder Joints
Crystals 2016, 6(1), 12; doi:10.3390/cryst6010012
Received: 22 November 2015 / Revised: 4 January 2016 / Accepted: 11 January 2016 / Published: 16 January 2016
Cited by 7 | PDF Full-text (3311 KB) | HTML Full-text | XML Full-text
Abstract
Electromigration tests of SnAg solder bump samples with 15 μm bump height and Cu under-bump-metallization (UBM) were performed. The test conditions were 1.45 × 104 A/cm2 at 185 °C and 1.20 × 104 A/cm2 at 0 °C. A porous
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Electromigration tests of SnAg solder bump samples with 15 μm bump height and Cu under-bump-metallization (UBM) were performed. The test conditions were 1.45 × 104 A/cm2 at 185 °C and 1.20 × 104 A/cm2 at 0 °C. A porous Cu3Sn intermetallic compound (IMC) structure was observed to form within the bumps after several hundred hours of current stressing. In direct comparison, annealing alone at 185 °C will take more than 1000 h for porous Cu3Sn to form, and it will not form at 170 °C even after 2000 h. Here we propose a mechanism to explain the formation of this porous structure assisted by electromigration. The results show that the SnAg bump with low bump height will become porous-type Cu3Sn when stressing with high current density and high temperature. Polarity effects on porous Cu3Sn formation is discussed. Full article
(This article belongs to the Special Issue Intermetallics)
Open AccessArticle Crystal Structures of Two 1,4-Diamino-1,2,4-triazolium Salts
Crystals 2016, 6(1), 13; doi:10.3390/cryst6010013
Received: 30 December 2015 / Revised: 13 January 2016 / Accepted: 18 January 2016 / Published: 20 January 2016
Cited by 1 | PDF Full-text (1570 KB) | HTML Full-text | XML Full-text
Abstract
Bis(1,4-diamino-1,2,4-triazolium) sulfate (1) was obtained from the corresponding chloride by ion metathesis using Ag2SO4. Further metathesis with barium 5,5′-azotetrazolate yielded bis(1,4-diamino-1,2,4-triazolium) 5,5′-azotetrazolate (2). Numerous NH···N and NH···O interactions were identified in the crystal structures of
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Bis(1,4-diamino-1,2,4-triazolium) sulfate (1) was obtained from the corresponding chloride by ion metathesis using Ag2SO4. Further metathesis with barium 5,5′-azotetrazolate yielded bis(1,4-diamino-1,2,4-triazolium) 5,5′-azotetrazolate (2). Numerous NH···N and NH···O interactions were identified in the crystal structures of 1 and 2. Both compounds undergo exothermal decomposition upon heating. Full article
(This article belongs to the Special Issue Nitrogen-Rich Salts)
Open AccessArticle A Family of Nitrogen-Enriched Metal Organic Frameworks with CCS Potential
Crystals 2016, 6(1), 14; doi:10.3390/cryst6010014
Received: 27 December 2015 / Revised: 15 January 2016 / Accepted: 18 January 2016 / Published: 21 January 2016
Cited by 2 | PDF Full-text (3052 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Materials with enhanced carbon capture capacities are required to advance post-combustive amelioration methods; these are necessary to reduce atmospheric carbon dioxide emissions and the associated rate of global temperature increase. Current technologies tend to be very energy intensive processes with high levels of
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Materials with enhanced carbon capture capacities are required to advance post-combustive amelioration methods; these are necessary to reduce atmospheric carbon dioxide emissions and the associated rate of global temperature increase. Current technologies tend to be very energy intensive processes with high levels of waste produced; this work presents three new metal organic framework materials with embedded Lewis base functionalities, imparted by the nitrogen-rich ligand, demonstrating an affinity for carbon dioxide. Thus, we report the synthesis and characterization of a series of metal organic framework materials using a range of metal centers (Co, Ni, and Zn) with the 1,4-bis(pyridin-4-yl)-1,2,4,5-tetrazine organic linker, in the presence of ammonium hexafluorosilicate. Three distinct crystal structures are reported for Zn-pytz(hydro) 1D chains, and Ni-pytz and Co-pytz isostructural 1D Ladders. Co-pytz shows an uptake of 47.53 mg CO2/g of sorbent, which equates to 15 wt % based on available nitrogen sites within the structure, demonstrating potential for carbon capture applications. Full article
(This article belongs to the Section Crystal Engineering)

Review

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Open AccessReview Recent Advances in the Synthesis of High Explosive Materials
Crystals 2016, 6(1), 5; doi:10.3390/cryst6010005
Received: 31 July 2015 / Revised: 11 December 2015 / Accepted: 22 December 2015 / Published: 29 December 2015
Cited by 16 | PDF Full-text (4128 KB) | HTML Full-text | XML Full-text
Abstract
This review discusses the recent advances in the syntheses of high explosive energetic materials. Syntheses of some relevant modern primary explosives and secondary high explosives, and the sensitivities and properties of these molecules are provided. In addition to the synthesis of such materials,
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This review discusses the recent advances in the syntheses of high explosive energetic materials. Syntheses of some relevant modern primary explosives and secondary high explosives, and the sensitivities and properties of these molecules are provided. In addition to the synthesis of such materials, processing improvement and formulating aspects using these ingredients, where applicable, are discussed in detail. Full article
(This article belongs to the Special Issue Energetic Materials)
Open AccessReview A Review on the Properties of Iron Aluminide Intermetallics
Crystals 2016, 6(1), 10; doi:10.3390/cryst6010010
Received: 31 August 2015 / Revised: 19 December 2015 / Accepted: 4 January 2016 / Published: 14 January 2016
Cited by 10 | PDF Full-text (6813 KB) | HTML Full-text | XML Full-text
Abstract
Iron aluminides have been among the most studied intermetallics since the 1930s, when their excellent oxidation resistance was first noticed. Their low cost of production, low density, high strength-to-weight ratios, good wear resistance, ease of fabrication and resistance to high temperature oxidation and
[...] Read more.
Iron aluminides have been among the most studied intermetallics since the 1930s, when their excellent oxidation resistance was first noticed. Their low cost of production, low density, high strength-to-weight ratios, good wear resistance, ease of fabrication and resistance to high temperature oxidation and sulfurization make them very attractive as a substitute for routine stainless steel in industrial applications. Furthermore, iron aluminides allow for the conservation of less accessible and expensive elements such as nickel and molybdenum. These advantages have led to the consideration of many applications, such as brake disks for windmills and trucks, filtration systems in refineries and fossil power plants, transfer rolls for hot-rolled steel strips, and ethylene crackers and air deflectors for burning high-sulfur coal. A wide application for iron aluminides in industry strictly depends on the fundamental understanding of the influence of (i) alloy composition; (ii) microstructure; and (iii) number (type) of defects on the thermo-mechanical properties. Additionally, environmental degradation of the alloys, consisting of hydrogen embrittlement, anodic or cathodic dissolution, localized corrosion and oxidation resistance, in different environments should be well known. Recently, some progress in the development of new micro- and nano-mechanical testing methods in addition to the fabrication techniques of micro- and nano-scaled samples has enabled scientists to resolve more clearly the effects of alloying elements, environmental items and crystal structure on the deformation behavior of alloys. In this paper, we will review the extensive work which has been done during the last decades to address each of the points mentioned above. Full article
(This article belongs to the Special Issue Intermetallics)

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