For more than 80 years, the scientific community has extensively used International Centre for Diffraction Data's (ICDD®) Powder Diffraction File (PDF®) for material characterization, including powder X-ray diffraction analysis. Historically, PDF was made available for two major material types: one for inorganic analysis and the other for organic analysis. In the early years of the PDF, this two-material approach was implemented due to limited computer capabilities. With Release 2024, ICDD provides a comprehensive database consisting of the entire PDF in one database called PDF-5+, comprised of more than one million entries (1,061,898). The PDF-5+ with a relational database (RDB) construct houses extensive chemical, physical, bibliographic, and crystallographic data, including atomic coordinates and raw data, enabling qualitative and quantitative phase analysis. This wealth of information in one database is advantageous for phase identification, materials characterization, and several data mining applications in materials science. A database of this size needs rigorous data curation and structural and chemical classifications to optimize pattern search/match and characterization methods. Each entry in the PDF has an editorially assigned quality mark. An editorial comment will describe the reason if an entry does not meet the top-quality mark. The editorial processes of ICDD's quality management system are unique in that they are ISO 9001:2015 certified. Among several classifications implemented in PDF-5+, subfiles (such as Bioactive, Pharmaceuticals, Minerals, etc.) directly impact the search/match in minimizing false positives. Scientists with specific field expertise continuously review these subfiles to maintain their quality. This paper describes the features of PDF with an emphasis on the newly released PDF-5+.

Visible light-sensitive TiO₂-based nanomaterials are widely investigated for photocatalytic applications under high power (≥300 W) UV and visible light. The formation of charge transfer complexes (CTCs) between bidentate ligands and nanocrystalline TiO₂ promotes visible light absorption and constitutes a promising alternative for environmental remediation under reduced visible light power. However, the efficiency of photodegradation, the volatilization profile of bidentates, and the role of reactive oxidizing species (ROS) are not fully understood. In this study, thermogravimetric analyses coupled with mass spectroscopy (TGA-MS) were performed on TiO₂-Acetylacetone (ACAC) CTC. TiO₂-ACAC CTC calcined at 300 °C (TiO₂-A300) was applied for the photocatalytic degradation of chlorophenol (4-CP) and tetracycline (TC) under low power visible light (26 W). Furthermore, the ROS scavengers isopropanol and benzoquinone were added for studying the photocatalytic role of •OH and ^•O₂⁻ radicals. The TGA-MS showed the release of ACAC fragments, such as ethyl ions and acetone, in the range between 150 °C and 265 °C, while between 300 °C and 450 °C only CO₂ and H₂O were released during oxidation of ACAC. The photocatalytic abatement of tetracycline (68.6%), performed by TiO₂-A300, was ~two times higher than that observed for chlorophenol (31.3%) after 6 h, indicating a distinct participation of ROS in the degradation of these pollutants. The addition of the ROS scavenger revealed ^•O₂⁻ radicals as primarily responsible for the high efficiency of TiO₂-ACAC CTC under reduced visible light. On the other hand, the •OH radicals are not efficiently generated in the CTC. Therefore, the development of heterostructures based on TiO₂-ACAC CTC can increase the generation of ROS through coupling with semiconductors capable of generating •OH under visible light.

The in vivo formation of calcium oxalate concretions having calcium phosphate nidi is simulated in an in vitro (37 °C, pH 6.0) dual constant composition (DCC) system undersaturated (σ_DCPD = −0.330) with respect to brushite (DCPD, CaHPO₄·2H₂O) and slightly supersaturated (σ_COM = 0.328) with respect to calcium oxalate monohydrate (COM, CaC₂O₄·H₂O). The brushite dissolution provides calcium ions that raise the COM supersaturation, which is heterogeneously nucleated either on or near the surface of the dissolving calcium phosphate crystals. The COM crystallites may then aggregate, simulating kidney stone formation. Interestingly, two intermediate phases, anhydrous dicalcium phosphate (monetite, CaHPO₄) and calcium oxalate trihydrate (COT), are also detected by X-ray diffraction during this brushite−COM transformation. In support of clinical observations, the results of these studies demonstrate the participation of calcium phosphate phases in COM crystallization providing a possible physical chemical mechanism for kidney stone formation.

Black mineral sands are widely used to obtain titanium dioxide, titanium, and, more recently, a variety of iron–titanium oxide nanostructures. Highly corrosive mineral acids or alkalis are commonly employed for this purpose. Hence, it is desirable to find eco-friendly ways to process these minerals, deriving high-added value materials. In this study, an Ecuadorian mineral sand precursor (0.6FeTiO₃∙0.4Fe₂O₃ solid solution) was treated with oxalic acid aqueous solutions under subcritical water conditions. The synthesis was conducted in a batch reactor operating at 155 °C, 50 bar, and 700 rpm for 12 h, varying the oxalic acid concentration (0.1, 0.5 to 1.0 M). The as-obtained compounds were physically separated, dried, and analyzed by X-ray powder diffraction, scanning electron microscopy, and Raman spectroscopy. The characterization showed that the precursor was completely converted into two main products, ferrous oxalate, and titanium dioxide polymorphs. Rutile was always found in the as-synthesized products, while anatase only crystallized with high oxalic acid concentrations (0.5 and 1.0 M). These results open the possibility to develop more sustainable routes to synthesize iron and titanium-based materials with promising applications.

Materials from theA₂M₃O₁₂ family are known for their extensive chemical versatility while preserving the polyhedral-corner-shared orthorhombic crystal system, as well as for their consequent unusual thermal expansion, varying from negative and near-zero to slightly positive. The rarest are near-zero thermal expansion materials, which are of paramount importance in thermal shock resistance applications. Ceramic materials with chemistry Al_2−xIn_xW₃O₁₂ (x = 0.2–1.0) were synthesized using a modified reverse-strike co-precipitation method and prepared into solid specimens using traditional ceramic sintering. The resulting materials were characterized by X-ray powder diffraction (ambient and in situ high temperatures), differential scanning calorimetry and dilatometry to delineate thermal expansion, phase transitions and crystal structures. It was found that the x = 0.2 composition had the lowest thermal expansion, 1.88 × 10⁻⁶ K⁻¹, which was still higher than the end member Al₂W₃O₁₂ for the chemical series. Furthermore, the AlInW₃O₁₂ was monoclinic phase at room temperature and transformed to the orthorhombic form at ca. 200 °C, in contrast with previous reports. Interestingly, the x = 0.2, x = 0.4 and x = 0.7 materials did not exhibit the expected orthorhombic-to-monoclinic phase transition as observed for the other compositions, and hence did not follow the expected Vegard-like relationship associated with the electronegativity rule. Overall, compositions within the Al_2−xIn_xW₃O₁₂ family should not be considered candidates for high thermal shock applications that would require near-zero thermal expansion properties.