Electron deformation density studies of perovskite compounds

Structural and Spectroscopic Studies of NaCuCr2(PO4)3: A Noncentrosymmetric Phosphate Belonging to the α-CrPO4-Type Compounds

“…Among chemical feedback that can be deduced from density deformation studies, the effective charge on each atom and experimental determination of the population of the d orbitals are very interesting parameters. , Especially, Sakai et al have demonstrated the possibilities to obtain theoretical deformation maps for 5d compounds, which is quite similar to the experimental results reported by Takazawa et al Indeed, the experimental d electrons distribution gives 1.9(7) for the e g orbital population and 6.14(8) for the t 2g , which are close to the theoretical values of 1.90 and 5.93 respectively. , The joint XRPD and NPD analysis highlights higher distortion index values in the two types of transition-metal polyhedra than those calculated in NaMP (M = Co, Ni). In order to study the spatial distribution of the electrons involved in the chemical bonding in our noncentrosymetric phosphate, 3D deformation density for the dimer CrCuO 10 surrounded by the four nearest-neighbor CrO 6 octahedral has been plotted over the electron density isosurface (with 0.008 e/au –3 ) using Crystal Explorer 17.5 and the TONTO system. , As a starting point, ab initio wave functions were obtained from a Hartree–Fock approximation in the 6-31G­(d-p) basis sets.…”

Experimental Demonstration of the Carbamazepine Crystallization from Non-photochemical Laser-Induced Nucleation in Acetonitrile and Methanol

“…The obtained habits were also confirmed by using scanning electron microscopy (SEM) ( Figure 7). According to the works reported in 77,78 , a needle-like habit could be of polymorph I or II while prism one is of polymorph III. For more precise identification, Single X-ray crystal diffraction of both forms are compared to that reported in the Cambridge Structure Database (CSD).…”

“…The dependence of nucleation efficiency on LASER intensity is based on the preparation of a large number of identical samples in strictly controlled conditions that would minimize the variations between samples. 60,78 We have exposed N samples to a given LASER intensity, and we count the number of nucleated samples at this LASER intensity. If n samples nucleate, the nucleation fraction is then given by n/N.…”