Showing 113 results for Author: Xiaoping Wang
Aug, 2026
Journal
Here, we present our synthesis and characterization of the LnTi3(Sb,Sn)4 (Ln: Ce, Pr, Nd, Sm, Gd) family of cleavable kagome metals. While these materials are isostructural to the LnTi3Bi4 family, they only form as (Sb,Sn) solid-solutions with no corresponding LnTi3Sb4 or LnTi3Sn4 phases. We use a combination of first-principles density functional theory (DFT) and crystal…
Aug, 2026
Journal
Large-scale facilities increasingly face analysis and reporting latency as a limiting step in scientific throughput, particularly for structural studies that require iterative reduction, integration, refinement and validation. To improve the time to result and analysis efficiency, NeuDiff Agent is introduced as a governed, tool-using AI workflow for TOPAZ at the Spallation…
May, 2026
Journal
Single crystals of AgInCr4S8 are grown by chemical vapor transport and crystallographic ordering of Ag/In that results in a breathing pyrochlore motif of Cr3+ is verified by x-ray and neutron diffraction. Long-range antiferromagnetic order is observed below a Néel temperature of 𝑇N ≈ 9.6 K. The magnetic properties are characterized using ac and dc magnetization, specifi…
Feb, 2026
Journal
Weak lattice distortions can tune exchange pathways and magnetic interactions in square-lattice quantum magnets. K2V3O8 is a mixed valence (V4+/V5+) fresnoite oxide that exhibits strong spin–lattice coupling at low temperature. We combine single-crystal neutron diffraction (90 K) and laboratory X-ray diffraction (50 K) to solve the low-temperature structure as an orthorhom…
Feb, 2026
Journal
We report the first definitive neutron diffraction study aimed at resolving the P–OH/P[double bond, length as m-dash]O structural ambiguity in metal dithiophosphonates. The small NH4 counterion forces a rare syn-configuration via an extended hydrogen-bonding network. Neutron analysis definitively confirmed the fully deprotonated P[double bond, length as m-dash]O moiety, th…
Dec, 2025
Journal
The authors report the structure, reactivity, and catalytic utility of a triiridium complex, [Ir3H6(μ3-H)(PN)3]2+ (2-H, PN = (2-pyridyl)CH2PBut2). Despite its unusual stability to unsaturated organics, electrophiles, and even CF3SO3D, they find that complex 2-H catalyzes hydrogenation of CO2 to formate (TONIr = 9600) and reverse formic acid dehydrogenation (TONIr = 54 400)…
Dec, 2025
Journal
Magnetic materials with complex spin textures present both fundamental and practical appeal. The complex patterns of magnetic moments emerging on underlying crystal lattices hold potential for robust information storage and processing, including the promise of topological quantum computing. The scope of materials that host such patterns, however, remains rather limited. He…
Aug, 2025
Journal
Direct air capture (DAC) materials enable the removal of CO2 from the atmosphere, but improving their efficiency requires a detailed understanding of the intermolecular interactions that govern CO2 sorption and release. Here, we present an experimental electron density study of methylglyoxal-bis(iminoguanidine) (MGBIG), a promising DAC material, using high-resolution X-ray…
Apr, 2025
Journal
We have conducted a comprehensive investigation into the magnetic properties of the chiral multiferroic material CoTeMoO6. In contrast with the previous claim of canted antiferromagnetic order with ferromagnetic components [Y. Doi et al., J. Solid State Chem. 182, 3232 (2009)], our investigation reveals an antiferromagnetic ground state with compensated moments, providing…
Mar, 2025
Journal
Two-dimensional (2D) hybrid organic–inorganic perovskites (HOIPs) offer an outstanding opportunity for spin-related technologies owing in part to their tunable structural symmetry breaking and distortions driven by organic–inorganic hydrogen (H) bonds. However, understanding how H-bonds tailor inorganic symmetry and distortions and therefore enhance spin splitting for more…
Feb, 2025
Journal
Quantum crystallography methods have been employed to investigate complex formation between nonsteroidal anti-inflammatory drugs (NSAIDs) and cyclooxygenase (COX) enzymes, with particular focus on the COX-1 and COX-2 isoforms. This study analyzed the electrostatic interaction energies of selected NSAIDs (flurbiprofen, ibuprofen, meloxicam and celecoxib) with the active sit…
Jan, 2025
Journal
Multiferroic materials host both ferroelectricity and magnetism, offering potential for magnetic memory and spin transistor applications. Here, we report a multiferroic chalcogenide semiconductor Cu1−xMn1+ySiTe3 (0.04 ≤ x ≤ 0.26; 0.03 ≤ y ≤ 0.15), which crystallizes in a polar monoclinic structure (Pm space group). It exhibits a canted antiferromagnetic state below 35 kelv…