RESUMO
The response of 3C-SiC to hydrostatic pressure and to several uni- and bi-axial stress conditions is thoroughly investigated using first principles calculations. A topological interpretation of the chemical bonding reveals that the so-called non-covalent interactions enhance only at high pressure while the nature of the covalent Si-C bonding network keeps essentially with the same pattern. The calculated low compressibility agrees well with experimental values and is in concordance with the high structural stability of this polymorph under hydrostatic pressure. Under uniaxial [001] stress, the c/a ratio shows a noticeable drop inducing a closure of the band gap and the emergence of a metallic state around 40 GPa. This behavior correlates with a plateau of the electron localization function exhibiting a roughly constant and non-negligible value surrounding CSi4 and SiC4 covalent bonded units.
RESUMO
A sodium niobium(V) tetrasilicate, Na(2)H(NbO)Si(4)O(11).1.25H(2)O (1), was synthesized hydrothermally at 190 degrees C from a mixture of silicic acid, NaOH, NbCl(5), and H(2)O(2) and added hydrochloric acid. The successive treatment of 1 with nitric acid yielded HNb(H(2)O)Si(4)O(11).H(2)O (2). Contact of 2 with cesium hydroxide solutions converted it to the partially exchanged Cs(+) phase Cs(0.66)H(0.33)Nb(H(2)O)Si(4)O(11) (3). The three structures were solved from X-ray powder diffraction data. All compounds crystallize in the monoclinic space group P2(1)/m with Z = 2, containing the Si(8)O(22)(12-) anion. This new silicate anion type is related to the Si(4)O(11)(6-) unit, which is present in the amphibole series. The difference between both anion types lies in the chain periodicity: two for amphiboles or four for the new niobium silicates. These niobium silicates have framework structures enclosing tunnels in which the alkali cations reside.
