Synthesis, crystal structure and phase transitions of novel hybrid perovskite: bis(1,2-diaminopropane) di-μ-chloro-bis[diaquadichloromanganate(II)] dichloride.

Single crystals of bis(1,2-diaminepropane) di-μ-chloro-bis[diaquadichloromanganate(II)] dichloride have been prepared by evaporation from ethanoic solution. The triclinic X-ray crystal structure is built as layers of centrosymmetric dimers of [Mn(Cl)(HO)] octahedra and 1,2-diaminopropane. The inorganic part consists of Mn octahedra sharing one edge and distributed in the basal ac plane along the a direction.

Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO perovskite.

A new crystallographic method is proposed in order to refine a spin-resolved atomic orbital model against X-ray and polarized neutron diffraction data. This atomic orbital model is applied to the YTiO perovskite crystal, where orbital ordering has previously been observed by several techniques: X-ray diffraction, polarized neutron diffraction and nuclear magnetic resonance. This method gives the radial extension, orientation and population of outer atomic orbitals for each atom.

Spin resolved electron density study of YTiO in its ferromagnetic phase: signature of orbital ordering.

The present work reports on the charge and spin density modelling of YTiO in its ferromagnetic state ( = 27 K). Accurate polarized neutron diffraction and high-resolution X-ray diffraction (XRD) experiments were carried out on a single crystal at the ORPHÉE reactor (LLB) and SPRING8 synchrotron source. The experimental data are modelled by the spin resolved pseudo-atomic multipolar model (Deutsch , 2012 ▸).

Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br⋯π interaction in an ebselen derivative experimental and theoretical electron-density analysis.

In this study, the nature and characteristics of a short Br⋯π interaction observed in an ebselen derivative, 2-(2-bromophenyl)benzo[][1,2]selenazol-3(2)-one, has been explored. The electronic nature of this Br⋯π interaction was investigated high-resolution X-ray diffraction and periodic density functional theory calculations using atoms-in-molecules (AIM) analysis. This study unravels the simultaneous presence of σ-hole and π-hole bonding characteristics in the same interaction.

Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO using magnetic structure factors and magnetic Compton profiles data.

In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix.