Crystal Structure Research Articles

Generalized representative structures for atomistic systems.

A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g., the chemical disorder) of a large random alloy within a small crystal structure. The ability to generate small representations of random alloys, along with the restriction to crystal systems, results from using the fixed-lattice cluster correlations to describe structural characteristics. A more general description of the structural characteristics of atomic systems is obtained using complete sets of atomic environment descriptors. These are used within for generating representative atomic structures without restriction to fixed lattices. A general data-driven approach is provided here utilizing the atomic cluster expansion (ACE) basis. TheN-body ACE descriptors are a complete set of atomic environment descriptors that span both chemical and spatial degrees of freedom and are used within for describing atomic structures. The generalized representative structure (GRS) method presented within generates small atomic structures that reproduce ACE descriptor distributions corresponding to arbitrary structural and chemical complexity. It is shown that systematically improvable representations of crystalline systems on fixed parent lattices, amorphous materials, liquids, and ensembles of atomic structures may be produced efficiently through optimization algorithms. With the GRS method, we highlight reduced representations of atomistic machine-learning training datasets that contain similar amounts of information and small 40-72 atom representations of liquid phases. The ability to use GRS methodology as a driver for informed novel structure generation is also demonstrated. The advantages over other data-driven methods and state-of-the-art methods restricted to high-symmetry systems are highlighted.

Synthesis and Characterization of Two Sparfloxacin Crystalline Salts: Enhancing Solubility and In Vitro Antibacterial Activity of Sparfloxacin

Background: To improve the solubility and permeability of Sparfloxacin (SPX) and enhance its antimicrobial activity in vitro, two unreported pharmaceutical crystalline salts were synthesized and characterized in this paper. One is a hydrated crystal of Sparfloxacin with Pimelic acid (PIA), another is a hydrated crystal of Sparfloxacin with Azelaic acid (AZA), namely, SPX-PIA-H2O (2C19H23F2N4O3·C7H10O4·2H2O) and SPX-AZA-H2O (4C19H23F2N4O3·2C9H14O4·5H2O). Methods: The structure and purity of two crystalline salts were analyzed using solid-state characterization methods such as single-crystal X-ray diffraction, powder X-ray diffraction, differential scanning calorimetry, thermogravimetric analysis, and infrared spectroscopy. Additionally, the interaction characteristics between two crystal salt molecules were examined by constructing Hirshfeld surfaces and mapping specific real-space functions through Hirshfeld surface analysis. The solubility under physiological conditions, diffusivity across simulated biological membranes, and in vitro antibacterial activity against specific bacterial strains of two crystalline salts were evaluated using established assays, including minimum inhibitory concentration (MIC) tests. Results: Single-crystal X-ray diffraction and Hirshfeld surface analysis indicate that SPX forms stable crystal structures with PIA through charge-assisted hydrogen bonds N1-H1e···O10 (1.721 Å, 173.24°), N5-H5a···O11 (1.861 Å, 169.38°), and with AZA through charge-assisted hydrogen bonds N5-H5B···O8 (1.810 Å, 154.55°), N4-H4B···O6 (1.806 Å, 174.97°). The binding sites of two crystalline salts were at the nitrogen atoms on the piperazine ring of SPX. Compared with SPX, the equilibrium solubility of the two crystalline salts was improved by 1.17 and 0.33 times, respectively, and the permeability of the two crystalline salts was increased by 26.6% and 121.9%, respectively. In addition, SPX-AZA-H2O has much higher antibacterial activity on Pseudomonas aeruginosa and Bacillus subtilis than SPX. Conclusions: This research yielded the successful synthesis of two crystalline salts of Sparfloxacin (SPX), significantly improving its solubility and diffusivity, and bolstering its antibacterial efficacy against targeted bacterial species. These breakthroughs set the stage for innovative advancements in the realm of antimicrobial drug development.

Causes, influencing factors, and prediction modeling of crystallization blockage of tunnel drainage blind pipe in non-karst area

The complete functioning of the tunnel drainage system is critical in ensuring the stability of tunnel lining structures and safe operations. Therefore, the issue of crystalline blockage in the tunnel drainage system needs to be solved urgently. In this study, the formation mechanism of tunnel crystallization defects in non-karst areas was investigated, and the influencing factors of calcium ion dissolution of shotcrete were evaluated by field investigation. Also, the sampling analysis was carried out to determine the ionic composition and content of seepage water. The source and composition of crystallites were determined by X-ray diffraction (XRD), inductively coupled plasma mass spectrometry (ICP-MS), and field-emission scanning electron microscope (SEM). The mechanism and role of pH in CaCO3 crystal formation were explored by simulation using MINTEQ 3.1 software. In addition, a new accelerated leaching test model was developed to examine the flow rate, concentration, and temperature effects on Ca2+ leaching rate in shotcrete. The analysis of water quality and crystal showed that the white and yellow crystals in the tunnel were calcite-type calcium carbonate, occurring as a paste. Micro-morphology of new crystals showed densely-distributed prismatic spherical and scaly crystal structure. The other parts were irregular squares, spindles, rhombuses, and other forms of scattered distribution. The Ca2+ originated from the shotcrete. The accelerated leaching test demonstrated that the optimal test conditions for the leaching rate of Ca2+ in shotcrete were a flow rate of 4 L/min, concentration of 5 mol/L, and temperature of 20 °C. Based on these findings, the prediction model of the Ca2+ leaching rate of shotcrete is established.

Synthesis, Spectroscopic Studies, Thermal Stability and Crystal Structure of New Bidentate Schiff Base and Its Cadmium Complex

Synthesis, Spectroscopic Studies, Thermal Stability and Crystal Structure of New Bidentate Schiff Base and Its Cadmium Complex

Mechanochromic Organic Micro-Laser.

This work presents the first demonstration of a mechanochromic organic micro-laser, which exhibits remarkable wide range pressure sensing characteristics. The gain material, pinacolato boronate ester functionalized anthanthrene (AnBPin), is designed by incorporating mechanofluorochromic (MFC) properties into organic laser dye. The AnBPin exhibits a reversible transition between green and orange fluorescence upon grinding annealing and recrystallization cycle, and its micro-crystal exhibits typical organic micro-laser behaviors. Applying localized mechanical pressure as low as 0.1 MPa inhibits micro-laser behavior at the given spot. In contrast, under 1 to 2 GPa hydrostatic pressure, the organic laser maintains narrow emission while showing a pressure-dependent shift in emission wavelength. By combining theory and experimentation, we attribute the unusual pressure-correlated emission spectroscopy to the unique interleaved locked crystal structure. Understanding the mechanochromic laser behavior in AnBPin micro-crystals under an unprecedented pressure range significantly expands the family of organic micro-lasers and provides a new route for wide-range photonic pressure detection.

Direct Regeneration of Industrial LiFePO4 Black Mass Through A Glycerol‐Enabled Granule Reconstruction Strategy

AbstractWith the increasing sales of electric vehicles, lots of spent lithium‐ion batteries (LIBs) assembled with LiFePO4 (LFP) cathodes will retire in the next few years, posing a significant challenge for their effective and environmentally‐friendly recycling. The main reason why spent LFP cathodes fail to re‐utilize lies in the lattice defects caused by lithium loss and structural defects resulting from stress accumulation. In this work, we propose an in situ granule reconstruction strategy to directly regenerate spent LFP black mass (S−BM) using glycerol in industry settings. The hydroxyl groups abundant in glycerol serves as electron donor that help reduce Fe (III) and repair Fe−Li antisite defects (FeLi). Additionally, the chelating properties of glycerol intervene with structurally disintegrated particles, inhibiting Oswald ripening effect and promoting bonding of grain boundaries to generate lamellar microcrystals with homogeneous grain size, recover their morphology and crystal structure after a facile annealing procedure. Furthermore, the regenerated LFP restores Fe−O bonds which further inhibits structural distortion and improve Li+ migration kinetics. As a result, the regenerated industrial LFP black mass (R−BM) exhibits superior lithium storage performance with a discharge capacity of 123.2 mA h g−1 after 500 cycles at 5.0 C (a capacity retention rate of 93.1 %).

Decisive role of organic fluorophore and surface defect state in the photoluminescence of carbon quantum dots

Carbon quantum dots (CQDs) hold significant promise for applications in biological imaging, sensing, and optoelectronic devices owing to their superior photostability and low toxicity. Nevertheless, the elucidation of their photoluminescence mechanism remains an open question, necessitating further comprehensive investigation. In this Letter, CQDs exhibiting ultraviolet (UV) and white fluorescence were isolated through silica gel column chromatography separation of the crude product obtained from a one-step solvothermal synthesis. CQDs with different luminescent properties exhibit the same crystal structure and similar particle size distributions. Both CQDs exhibit orthorhombic structure where C60/C70 molecules are located at lattice points, having average particle sizes of 2.71 and 2.98 nm, respectively. Consequently, the luminescent properties of the synthesized CQDs are predominantly governed by their surface structure. The results of microstructure characterization and spectroscopic analysis demonstrate that the UV emission originates from the C(=O)OH and C–O–C related luminescent moieties within organic fluorophores, and the blue emission band is attributed to defect states related to surface group C–O–C, while the green/yellow emission arises from C(=O)O related surface defect levels. These observations have gained a profound understanding of the luminescent genesis of CQDs, broadened the luminescence coverage wavelength range of CQDs, and enriched the family of CQDs materials.

The Crystal Structure of Human IgD-Fc Reveals Unexpected Differences With Other Antibody Isotypes.

Of the five human antibody isotypes, the function of IgD is the least well-understood, although various studies point to a role for IgD in mucosal immunity. IgD is also the least well structurally characterized isotype. Until recently, when crystal structures were reported for the IgD Fab, the only structural information available was a model for intact IgD based on solution scattering data. We now report the crystal structure of human IgD-Fc solved at 3.0 Å resolution. Although similar in overall architecture to other human isotypes, IgD-Fc displays markedly different orientations of the Cδ3 domains in the Cδ3 domain dimer and the lowest interface area of all the human isotypes. The nature of the residues that form the dimer interface also differs from those conserved in the other isotypes. By contrast, the interface between the Cδ2 and Cδ3 domains in each chain is the largest among the human isotypes. This interface is characterized by two binding pockets, not seen in other isotypes, and points to a potential role for the Cδ2/Cδ3 interface in stabilizing the IgD-Fc homodimer. We investigated the thermal stability of IgD-Fc, alone and in the context of an intact IgD antibody, and found that IgD-Fc unfolds in a single transition. Human IgD-Fc clearly has unique structural features not seen in the other human isotypes, and comparison with other mammalian IgD sequences suggests that these unique features might be widely conserved.

Structural basis for the synergetic neutralization of hepatitis E virus by antibody–antibody interaction

Neutralizing antibodies (nAbs) play a crucial role in virology, antibody drug development, and vaccine research. In this study, we investigated the synergistic effect of two hepatitis E virus (HEV) nAbs, 8H3, and 8C11, which have exhibited enhanced neutralizing activity in a rhesus monkey model. We presented crystal structures of 8H3 Fab alone and a triple complex of 8C11 Fab and 8H3 Fab simultaneously binding to the HEV E2s protein (8C11:E2s:8H3). Through structural analysis, we identified critical binding sites and fully elucidated the binding footprints of nAb 8H3 in the 8C11:E2s:8H3 complex using site-directed mutagenesis, pinpointing Ile 529, Glu 549, Lys 554, and Ser 566 in the E2s domain, and K66H, S67H, D88H in the 8C11 heavy chain. Interestingly, the synergetic enhancement of 8C11 to 8H3 converted to an antagonistic effect when 8C11 bound to E2s with pretreatment of 8H3, indicating a unidirectional synergistic effect associated with the sequence of antibody involvement. We demonstrated this phenomenon through structural comparisons of E2s:8C11 vs. 8C11:E2s:8H3 crystal structures and molecular dynamics simulations, found that Ile 529 played a key role in the synergistic interplay between these two nAbs. The two-antibody combination showed a more potent antibody-imposed physical disruption mechanism and enhanced coneutralization in an authentic HEV-based cell model. Our study suggests a strategy for synergistic antibody cocktail design with antibody–antibody side-by-side interaction.

Effect of low-temperature compression on superconductivity and crystal structure in strontium metal

Effect of low-temperature compression on superconductivity and crystal structure in strontium metal

Elucidation of Electronic Structures of Mixed-Valence States Induced by dσ-π Charge Delocalization in Linear-Chain and Discrete Rhodium-Dioxolene Tetrameric Complexes.

We have successfully synthesized unique linear-chain and discrete mixed-valence tetrameric complexes, {[Rh(3,6-DBDiox-4,5-S2CO)(CO)2]4·hexane}∞ (4) and [Rh(3,6-DBDiox-4,5-S2CO)(CO)2]4 (5), by carefully choosing the solvent. X-ray photoelectron spectra (XPS) confirm that 4 and 5 are in the Rh(I,II) mixed-valence state. Analyses of the metrical oxidation state (MOS) of dioxolene ligands reveal that in 4 and 5, the electron density corresponding to one electron per tetramer is transferred from Rh(I) ions to semiquinonato ligands, and the transferred charge is delocalized throughout the four dioxolene ligands. Due to their mixed-valence state, 4 and 5 are semiconductors with relatively high electrical conductivity at room temperature. Density functional theory (DFT) calculations of tetrameric complex demonstrated for the first time that the dσ* orbitals of the Rh atoms and the π* orbitals of the semiquinonato ligands, which are originally highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), respectively, strongly hybridize with each other, leading to the Rh(I,II)-semiquinonato/catecholato mixed-valence state. Furthermore, time-dependent (TD)-DFT calculations have also revealed that the low energy absorption band observed centered at 5700 cm-1 is attributed to a charge transfer from [dσ*(Rh)] (HOMO) or [π*(SQ)-dσ*(Rh)] (HOMO-1) to [π*(SQ)-dσ*(Rh)] (LUMO/LUMO+1). Although 4 and 5 are tetramers with nearly identical structures, their magnetic interactions are found to differ significantly depending on their crystal structures.

Synthesis and Properties of 5,15-Dioxaporphyrin Bearing Various meso-Aryl Substituents.

Herein, a scope ofmeso-substituents for the synthesis of 5,15-dioxaporphyrins (DOPs), a novel antiaromatic porphyrinoid, was investigated. DOPs with various types of aryl substituents were synthesized by nucleophilic aromatic substitution reaction of nickel bis(α,α'-dibromodipyrrin) complexes bearing correspondingmeso-aryl substituents and subsequent intramolecular annulation reaction ofβ-hydroxy-substituted intermediates. Using a copper dipyrrin complex instead of nickel complexes, a copper complex of DOP was synthesized for the first time. Themeso-substituents did not significantly alter the antiaromaticity of DOPs but affected crystal packing diagrams and oxidation behaviors; DOPs with less sterically hinderingpara-substituted phenyl or 2-thienyl substituents formed mutual stacking in the crystal structures, whereas the covalentlyβ-βlinked dimer species was generated during the electrochemical oxidation of those kinds of DOPs.

The Quality Study of Hydroxyapatite (HAp)-TiO2 Composites from Pokea (Batissa violacea var. celebensis) Shell Waste by Hydrothermal, Microwave and Precipitation Methods

Research on the quality study of hydroxyapatite (HAp)-TiO2 composites from Pokea (batissa violacea var. celebensis) clamshell waste by hydrothermal, microwave and precipitation methods have been successfully conducted. This study aims to determine the characteristics and quality of HAp-TiO composites2 synthesized from Pokea clam shell using three different methods, namely hydrothermal, microwave and precipitation. FTIR characterization showed the absorption of PO4-3 functional groups in the wave number range 567-1091 cm-1, -OH and -NH groups at wave numbers 3444-3448 cm-1, and Ti-O groups at 567-632 cm-1. XRD analysis revealed a diffraction pattern at 2θ = 26.67o, with crystal sizes of HAp-TiO2 material of 80.20 nm, 71.47 nm, and 73.28 nm for hydrothermal, microwave and precipitation methods, respectively. The mechanical properties showed that the highest compressive strength of the HAp-TiO2 composite was obtained in the hydrothermal method (6.07 MPa), followed by the precipitation method (5.19 MPa) and microwave (5.08 MPa). The material density test results for the hydrothermal, microwave and precipitation methods were recorded at 2.27 MPa, 2.12 MPa, and 1.73 MPa. The test results showed the highest value in the hydrothermal method of 24.24 MPa, while the microwave and precipitation methods produced hardness of 18.61 and 18.83 MPa, respectively. Digital optical microscope analysis showed the surface morphology of the material to be uniform, refined grains with pores. The results in this study indicate that the hydrothermal method produces composites with better mechanical quality and crystal structure than other methods.

Synthesis and Characterization of New Organoammonium, Thiazolium, and Pyridinium Triiodide Salts: Crystal Structures, Polymorphism, and Thermal Stability

Triiodide salts are of interest for a variety of applications, including but not limited to electrochemical and photochemical devices, as antimicrobials and disinfectants, in supramolecular chemistry and crystal engineering, and in ionic liquids and deep eutectic solvents. Our work has focused on the design of salt–solvate cocrystals and deep eutectic solvents in which the triiodide anion interacts as a halogen bond acceptor with organoiodine molecules. To understand structure–property relationships in these hybrid materials, it is essential to have benchmark structural and physical data for the parent triiodide salt component. Herein, we report the structure and thermal properties of eight new triiodide salts, three of which exhibit polymorphism: tetrapentylammonium triiodide (1a and 1b), tetrahexylammonium triiodide (2), trimethylphenylammonium triiodide (3), trimethylbenzylammonium triiodide (4), triethylbenzylammonium triiodide (5), tri-n-butylbenzylammonium triiodide (6), 3-methylbenzothizolium triiodide (7a and 7b), and 2-chloro-1-methylpyridinium triiodide (8a and 8b). The structural features of the triiodide anion, Raman spectroscopic analysis, and melting and thermal decomposition behavior of the salts, as well as a computational analysis of the polymorphs, are discussed. The polymorphic pairs here are distinguished by symmetric versus asymmetric triiodide anions, as well as different packing patterns. Computational analyses revealed more subtle differences in their isosurface plots. Importantly, this study provides reference data for these new triiodide salts for comparison to hybrid cocrystals and deep eutectic solvents formed from their combination with various organoiodines.

Investigation of the Binary Nitrides YN, LaN and LuN by Solid-State NMR Spectroscopy

Based on their various and outstanding properties, binary nitrides are used as (synthesis) materials in industry and research. Hence, their comprehensive characterization by analytical methods is of particular interest. Since Nuclear Magnetic Resonance (NMR) spectroscopy is very sensitive to the symmetry of the electronic density distribution, it is a suitable tool for the investigation of rock-salt structure types and, especially, for those with known stoichiometry issues. Here, we report on magic-angle spinning NMR spectra of the nuclides 89Y (I=12), 139La (I=72) and 14N (I=1) in polycrystalline samples of YN, LaN and LuN. Due to the high symmetry of their crystal structures, the spectra of all nuclides do not exhibit anisotropic effects of significant magnitude. The resulting isotropic chemical shift values are δiso(89Y) = 516 ppm for YN, δiso(139La) =1294 ppm for LaN, and δiso(14N) = 457 ppm (YN), 788 ppm (LaN) and 384 ppm (LuN). The newly determined δiso(14N) values for these three binary nitrides fit well into the previously reported linear correlation between nitrogen distance to the nearest cation and isotropic chemical shift, leading to a better correlation coefficient and reduced error margins for the fit parameters.

Effective substitution of La3+ on the NiO crystal structure for the augmentation of photocatalytic tetracycline and Congo red degradation

Effective substitution of La3+ on the NiO crystal structure for the augmentation of photocatalytic tetracycline and Congo red degradation

Superionic conducting vacancy-rich β-Li3N electrolyte for stable cycling of all-solid-state lithium metal batteries.

The advancement of all-solid-state lithium metal batteries requires breakthroughs in solid-state electrolytes (SSEs) for the suppression of lithium dendrite growth at high current densities and high capacities (>3 mAh cm-2) and innovation of SSEs in terms of crystal structure, ionic conductivity and rigidness. Here we report a superionic conducting, highly lithium-compatible and air-stable vacancy-rich β-Li3N SSE. This vacancy-rich β-Li3N SSE shows a high ionic conductivity of 2.14 × 10-3 S cm-1 at 25 °C and surpasses almost all the reported nitride-based SSEs. A Li- and N-vacancy-mediated fast lithium-ion migration mechanism is unravelled regarding vacancy-triggered reduced activation energy and increased mobile lithium-ion population. All-solid-state lithium symmetric cells using vacancy-rich β-Li3N achieve breakthroughs in high critical current densities up to 45 mA cm-2 and high capacities up to 7.5 mAh cm-2, and ultra-stable lithium stripping and plating processes over 2,000 cycles. The high lithium compatibility mechanism of vacancy-rich β-Li3N is unveiled as intrinsic stability to lithium metal. In addition, β-Li3N possesses excellent air stability through the formation of protection surfaces. All-solid-state lithium metal batteries using the vacancy-rich β-Li3N as SSE interlayers and lithium cobalt oxide (LCO) and Ni-rich LiNi0.83Co0.11Mn0.06O2 (NCM83) cathodes exhibit excellent battery performance. Extremely stable cycling performance is demonstrated with high capacity retentions of 82.05% with 95.2 mAh g-1 over 5,000 cycles at 1.0 C for LCO and 92.5% with 153.6 mAh g-1 over 3,500 cycles at 1.0 C for NCM83. Utilizing the vacancy-rich β-Li3N SSE and NCM83 cathodes, the all-solid-state lithium metal batteries successfully accomplished mild rapid charge and discharge rates up to 5.0 C, retaining 60.47% of the capacity. Notably, these batteries exhibited a high areal capacity, registering approximately 5.0 mAh cm-2 for the compact pellet-type cells and around 2.2 mAh cm-2 for the all-solid-state lithium metal pouch cells.

Synthesis, Crystal Structures, Antimicrobial Activity, and Acute Toxicity Evaluation of Chiral Zn(II) Schiff Base Complexes

Four mononuclear bioefficient zinc coordination complexes [Zn(NN)3](ClO4)2 (A–D) involving chiral bidentate Schiff base ligands have been synthesized and characterized by IR, 1H, and 13C NMR spectroscopy and mass spectrometry. X-ray crystal structures of three of the zinc complexes revealed that the zinc metal ion is hexacoordinated, exhibiting a distorted octahedral geometry where both the nitrogen atoms (NN = pyridyl and imine) of imines are coordinated to the central zinc ion. The isolated zinc complexes were evaluated for their antimicrobial activity in vitro against Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus, displaying varying levels of growth inhibition. An acute toxicity test conducted using Artemia salina and Swiss albino mice showed that the zinc complexes A–D were non-toxic towards A. salina at concentrations below 414, 564, 350, and 385 µM, respectively, and did not affect liver biochemical parameters, although pyknosis was induced in hepatocytes of the treated mice.

Structural Analysis of Phosphonopyruvate Decarboxylase RhiEF: First Insights into an Ancestral Heterooligomeric Thiamine Pyrophosphate-Dependent Decarboxylase.

The RhiE and RhiF proteins work together as RhiEF and function as a thiamine pyrophosphate (TPP)-dependent phosphonopyruvate decarboxylase to produce phosphonoacetaldehyde in the rhizocticin biosynthesis pathway. In this study, we determined the crystal structure of the RhiEF complexed with TPP and Mg2+. RhiEF forms a dimer of heterodimers, and the cofactor TPP is bound at the heterotetrameric subunit interface. Structural analysis of RhiEF revealed that the RhiE and RhiF moieties correspond to the pyrimidine-binding (PYR) and pyrophosphate-binding (PP) domains commonly found in TPP-dependent enzymes, respectively, as predicted by amino acid sequence alignment analysis. In contrast to other TPP-dependent enzymes with known structures, RhiEF has no domains other than the PYR and PP domains. Furthermore, structure-based evolutionary and sequence-based phylogenetic analyses have suggested that heteromultimeric enzymes such as RhiEF are ancestral types. These results indicate that RhiEF is one of the smallest and most ancient TPP-dependent decarboxylases. Based on the structural comparisons of RhiEF with other TPP-dependent decarboxylases, we identified the amino acid residues responsible for the catalytic mechanism of TPP-dependent decarboxylation in RhiEF.

Comparative analysis of thermally evaporated nanoscale CdS thin film's structural, morphological, optical and nanomechanical properties

CdS nanoscale thin films were deposited on glass substrates at 1, 5 and 10 Å/s deposition rates by thermal evaporation process. The structural, morphological, compositional, optical and nanomechanical properties of CdS thin films were analyzed by X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), energy dispersive x-ray (EDX), UV-vis spectrophotometer and nanoindentation. XRD diffractogram indicate that the deposited CdS thin films have hexagonal structure with preferred orientation towards (002) plane and nearly stoichiometric composition. Various crystal structure parameters like lattice constant, crystallite size, defect density, dislocation density, lattice strain, number of crystallite per unit surface, stacking fault were determined. From XRD results, the calculated crystal structure parameters such as the crystallite size, microstrain and defect density were in the range of 20.4-14.7 nm, 7.74-10.62 and 2.3-4.52 × 1011 lines/cm2, at 1, 5 and 10 Å/s deposition rates, respectively .The AFM images indicated that the film's rms surface roughnesses were 2.73 nm, 2.94 nm and 3.18 nm at 1, 5 and 10 Å/s, respectively. The SEM images indicated that the films were uniform, continuous and defect free. The EDX examination revealed that at 1 Å/s deposition rate the film was nearly stoichiometic. The optical band gaps were determined to be in the range of 2.37-2.43 eV. Nanoindentation tests evaluated the hardness, Young's modulus, creep behavior and strain rate of CdS films. Hardness evaluated to be 0.14-1.48 GPa, 0.15-2.46 GPa, and 0.21-2.55 GPa at 1,5 and 10 Å/s deposition rate, respectively for 20-50 µN load. The Young's modulus decreases 1-5 Å/s deposition rate and becomes almost constant 5-10 Å/s deposition rate at 70 µN load. The characterization of CdS thin film recommend it as a favorable window layer in applications like photovoltaic, optoelectronic, thermoelectric and solar cells.