RESUMEN
Temperature dependent Raman spectra of BiB3 O6 crystal and its melt were recorded and the microstructure of BiB3 O6 melt was predicted. Multiple theoretical methods including quantum chemistry ab initio calculation and DFT (Density Function Theory) methods were applied to simulate the BiB3 O6 crystal and melt structure and Raman spectra. It was demonstrated that B-O triangles and Bi lattice in the crystal reveal little affected in structure while B-O tetrahedra shows severe distortion with increasing temperature, especially B-O tetrahedra disappears after being completely melt. The microstructure of BiB3 O6 melt consists of six-member ring, [B6 O12](6-), which varies in bond lengths and angles individually. Cation Bi behaves to balance the charge of anion cluster, and the oxygen coordination number of cation Bi is 3, different from the crystal situation in which cation Bi is coordinated with 6 oxygens.
RESUMEN
In the crystal structure of the title organic salt, C(16)H(19)N(2) (+)·C(9)H(11)O(3)S(-)·H(2)O, the cations pack head-to-tail within a sheet and are aligned in opposite directions in neighboring sheets. The benzene ring of the anion makes an angle of 76.99â (6)° with the plane of the cationic chromophore. The cations are situated in the ab plane, whereas the benzene rings of the anions lie in the ac plane.
RESUMEN
The title compound, KZnB(3)O(6) contains a remarkable [B(6)O(12)](6-) group ( symmetry) formed by two rings linked by edge-sharing BO(4) tetra-hedra, a feature that has only been observed previously under high pressure conditions. These borate groups are connected through distorted ZnO(4) tetra-hedra in edge-shared pairs ( symmetry), forming a three-dimensional network whose cavities are filled by K(+) cations.