相关论文: Structural complexity in Prussian blue analogues

Octahedral tilting is key to the structure and functionality of perovskites. Here we show how these distortions manifest in the related Prussian blue analogues (PBAs): cyanide versions of double perovskites with formula…

Jahn-Teller distortions of transition-metal coordination environments link orbital occupancies to structure. In the solid state, such distortions can be strongly correlated through the propagation of strain and/or through orbital…

Prussian blue analogues (PBAs) are a broad and important family of microporous inorganic solids, famous for their gas storage, metal-ion immobilisation, proton conduction, and stimuli-dependent magnetic, electronic and optical properties.…

Prussian blue analogues (PBAs) and related organic materials are promising platforms for next-generation memory and energy-storage technologies due to their redox activity, ionic mobility, and compatibility with low-cost and scalable…

Hybrid materials, which combine inorganic and molecular components, often exhibit structural flexibility that enables unusual functional responses. Among them, Prussian blue analogues (PBAs) are a promising class for post-lithium battery…

Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…

The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…

This paper summarizes 0 GPa to 0.6 GPa neutron diffraction measurements of a nickel hexacyanochromate coordination polymer (NiCrPB) that has the face-centered cubic, Prussian blue structure. Deuterated powders of NiCrPB contain ~100 nm…

We present a comprehensive review of the structural chemistry of hybrid lead halides of stoichiometry APbX4, A2PbX4 or AAPbX4, where A and A are organic ammonium cations and X = Cl, Br or I. These compounds may be considered as layered…

Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…

Using Bayesian inference, we determine probabilistic constraints on the parameters describing the fluctuating structure of protons at high energy. We employ the color glass condensate framework supplemented with a model for the spatial…

We report Growth--Guided Local Ordering, a novel mechanism of symmetry reduction in disordered crystals. This mechanism operates through the directional ordering of point defects during crystal growth, where defect correlations develop…

Ruddelsden-Popper halide perovskites are highly versatile quasi-two-dimensional energy materials with a wide range of tunable optoelectronic properties. Here we use the all-inorganic Cs$_{n+1}$Pb$_n$X$_{3n+1}$ Ruddelsden-Popper perovskites…

We present a computational investigation, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered 2D organic lead bromide perovskites. We contrast materials based…

We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (\Pblue) on hBN by means of ab-intio density functional theory. Emphasis is put on…

Prussian blue was the world's first synthetic dye. Its structural, optical and magnetic properties have led to many applications in technology and medicine, and provide paradigms for understanding coordination polymers, framework materials…

We present a comprehensive study of the structural properties and the thermal expansion behavior of 17 different Prussian Blue Analogs (PBAs) with compositions MII3[(M')III(CN)6]2.nH2O and MII2[FeII(CN)6].nH2O, where MII = Mn, Fe, Co, Ni,…

This work presents a comprehensive analysis of the variability and reliability of the resistive switching (RS) behavior in Prussian Blue (a mixed-valence iron(III/II) hexacyanoferrate compound) thin films, used as the active layer. These…

A material's properties and functionalities are determined by its chemical constituents and the atomic arrangement in which they crystallize. For the recently discovered pigment YIn$_{1-x}$Mn$_x$O$_3$, for instance, it had been surmised…

Understanding how local distortions determine the functional properties of high entropy materials, containing five or more elements at a crystallographic site, is an open challenge. We address this for a compositionally complex spinel oxide…