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The crystal structure of the R(2)SnS(5) (R = Pr, Nd, Gd and Tb) compounds has been investigated using X-ray single-crystal diffraction. Crystal architecture and structural relationships among U(3)S(5), Y(2)HfS(5), R(2)SnS(5) compounds are discussed and a structural origin is determined. It is shown that the complex architecture of the crystal structure of Eu(5)Sn(3)S(12) is a result of interweaving of the simple crystal structures. The location of the copper ions in the non-stoichiometric compound Y(2)Cu(0.20)Sn(0.95)S(5) is proposed on the basis of comparative analysis of the R-S interatomic distances in the R(2)SnS(5) series of compounds.
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http://dx.doi.org/10.1107/S0108768108004175 | DOI Listing |
J Phys Chem Lett
September 2025
National Laboratory of Solid-State Microstructures, School of Electronic Science and Engineering, Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, P. R. China.
Stress engineering is an effective way to tune the performance of semiconductors, which has been verified in the work of inorganic and organic single-crystal semiconductors. However, due to the limitations of the vapor-phase growth preparation conditions, the deposited polycrystalline organic semiconductors are more susceptible to residual stress. Therefore, it is of great research significance to develop a low-cost stress engineering applicable to vapor-deposited semiconductors.
View Article and Find Full Text PDFJ Phys Chem A
September 2025
Department of Chemistry, Tsinghua University, Beijing 100084, China.
A series of Cu-based single-atom catalysts (SACs) with asymmetric coordination were designed to accelerate lithium-sulfur (Li-S) chemistry. The electronegativity contrast from the dopant induces a localized electronic asymmetry that amplifies Jahn-Teller distortion at the Cu center. This distortion profoundly modulates the Cu 3d electronic structure and its interaction with Li-S intermediates.
View Article and Find Full Text PDFInorg Chem
September 2025
Department of Chemistry, Indian Institute of Technology Madras, Chennai 600036, India.
We have established a new route for boron-rich ruthenaborane clusters utilizing [BH·THF] and a ruthenium precursor featuring chelating ligands. Salt elimination reactions between [K(CHNE)], (E = S; Se) and [RuCl(PPh)], afforded -[Ru(κ--CHNE)(PPh)], -- (-: E = S and -: E = Se). Following the ligand exchange reaction with the 1,2-bis (diphenylphosphino)ethane (dppe) ligand yielded -[Ru(κ--CHNE)(dppe)] (-: E = S; -: E = Se).
View Article and Find Full Text PDFInorg Chem
September 2025
Synthesis and Characterization of Innovative Materials, TUM School of Natural Sciences, Department of Chemistry, Technical University of Munich, Lichtenbergstraße 4, Garching b. München 85748, Germany.
Semiconductors with one-dimensional (1D) substructures are promising for next-generation optical and electronic devices due to their directional transport and flexibility. Representatives of this class include HgPbP-type materials. This study investigates the related semiconductors AgGeP and AgSnP.
View Article and Find Full Text PDFJ Chem Inf Model
September 2025
Songshan Lake Materials Laboratory, Dongguan 523808, PR China.
Large language models (LLMs) have demonstrated transformative potential for materials discovery in condensed matter systems, but their full utility requires both broader application scenarios and integration with ab initio crystal structure prediction (CSP), density functional theory (DFT) methods and domain knowledge to benefit future inverse material design. Here, we develop an integrated computational framework combining language model-guided materials screening with genetic algorithm (GA) and graph neural network (GNN)-based CSP methods to predict new photovoltaic material. This LLM + CSP + DFT approach successfully identifies a previously overlooked oxide material with unexpected photovoltaic potential.
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