Comparative study of the crystal structures of isotypic MX ₂.H₂O, M = Sr, Ba, and X = Cl, Br, I. Bifurcated H bonds in solid hydrates

Residual stress dependant anisotropic band gap of various (hkl) oriented BaI2 films

“…BaI 2 crystallizes in the orthorhombic structure 12 with Pnma (62) space group symmetry with cell dimensions a ¼ 0.8922 nm, b ¼ 0.5304 nm, and c ¼ 1.0695 nm. We have simulated the crystal Structure of BaI 2 as shown in Figure 1 as per the structural details given in Ref.…”

“…We have simulated the crystal Structure of BaI 2 as shown in Figure 1 as per the structural details given in Ref. 12 All the films grown on the glass substrates even at low temperature (80 K) were crystalline without exception, showing the strong affinity of BaI 2 in forming the crystalline phase. Further, the films grow with preferred (hkl) orientation parallel to substrate plane under various growth conditions of combinations of above mentioned growth parameters.…”

“…WIEN2K code can use several approximations and some relevant of them are, for instance, Perdew-Burke-Ernzerhof (PBE), 21 Local Density Approximation (LDA), 22 Wu-Cohen 2006 (WC), 23 Perdew et al We have used the experimentally determined lattice parameters and internal atomic positions of BaI 2 from Ref. 12. The computational details for all the calculations using PBE-GGA (Generalized Gradient Approximation) functional are as the following.…”

Influence of Process Parameters on the Morphology of Spray‐Dried BaCl2 Powders

“…These SEM micrographs also show spherical aggregates are composed of elongated crystallites with an average length below 500 nm. Comparison of XRD patterns collected from both commercial and spray dried powders with patterns from literature reveal the presence of different phases depending on processing conditions . Figure (a) shows the coincidence of the 4 strong peaks between 20° and 25° 2θ for the commercial anhydrous powder with those of the anhydrous reference pattern (f).…”

Strontium Dibromide Hexahydrate

“…Several crystallographic studies of anhydrous (Sass, Brackett & Brackett, 1963;Smeggil & Eick, 1971) and monohydrated (Dyke & Sass, 1964;Engelen, Freiburg & Lutz, 1983;Lutz, Buchmeier & Engelen, 1987) strontium bromides have been carried out. Early studies (Herrmann, 1931;Jensen, 1940) showed that the title compound was likely to be isostructural with the analogous chloride.…”