Anisotropic thermal expansion of La_n(Ti,Fe)_nO_{3n + 2} (n = 5 and 6)

Temperature-dependent crystal structures reveal a variation of tilts of the octahedral (Ti,Fe)O₆ groups as the mechanism for the anisotropy of the thermal expansions of the title compounds. The local charge compensation is proposed as the driving force for the observed Ti/Fe chemical order.

Electron densities by the maximum entropy method (MEM) for various types of prior densities: a case study on three amino acids and a tripeptide

Dynamic model densities of the invariom model and the independent atom model from high-order refinement are shown to produce reliable MEM density maps when employed as a prior density map. The performance of these priors is considerably better than of the independent atom model as prior.

Charge density distribution of 3-(1-aminoethylidene)-2-methoxy-2-oxo-2,3-dihydro-2λ⁵-benzo[e][1,2]oxaphosphinin-4-one

Experimental and theoretical electron densities of an oxaphosphinane derivative are presented. The existing intramolecular hydrogen bond is found to be an isolated hydrogen bond as opposed to a possible resonance-assisted hydrogen bond. P—O bonds are found to possess a high degree of ionicity.