A reinvestigation of the structure of sodium metasilicate, Na₂SiO₃

Structural properties of molten silicates fromab initiomolecular-dynamics simulations: Comparison betweenCaO−Al2

“…The maximum intensity of the X-BO and X-NBO (X=Si,Al) peaks are located at different r values, the X-NBO distances being shorter than the corresponding to those for X-BO. This result is in agreement with experimental results concerning sodium silicates and aluminosilicates [2,49] and with ab initio calculations on clusters [48,50]. In the simulated CAS melt, the most probable distances are r(Si − BO) ≈ 1.64Å and r(Si − NBO) ≈ 1.58Å, r(Al − BO) ≈ 1.75Å, and r(Al − NBO) ≈ 1.70Å.…”

Structure prediction of silicate minerals using energy-minimization techniques

“…The potential models used are of the simple ionic two-body form; and, although these are unquestionably an approximation when such models are applied to structure prediction in certain types of silicate, they do not appear to cause serious errors. In this context, Cruickshank (1967) which are based on the considerable differences between the Si...O interactions for the two types of oxygen are not therefore supported by our results. Despite the success of our study, it is important to bear in mind its limitations.…”

“…There has been much discussion (McDonald & Cruickshank, 1967;Cruickshank, 1961) as to the effect of covalence on these structures. It has been proposed that the oxygen ions which are involved in the bridging of the SiO4 tetrahedra are more covalent because of the difference in 7r bonding between bridging and non-bridging ions.…”

“…The crystal structure of sodium metasilicate was first determined by Grund & Pizy (1952). The structure was redetermined by McDonald & Cruickshank (1967) to confirm that there were two types of Si...O bonds. The silicate chains are parallel to the c axis and the bridging oxygen ions lie in the mirror plane.…”

Control of the growth orientation and electrical properties of polycrystalline Cu2O thin films by group-IV elements doping

“…11,19,20 Likewise, germanium dioxide seems to be readily miscible with Cu 2 O to form germanates, which have the same structures as silicates and can be generated by replacing Si with Ge. 21,22 It is, therefore, probable that Ge in Ge-doped Cu 2 O forms germanate and the growth orientation of Cu 2 O is changed by the same mechanism as for Si-doped These results, which were observed for the case of Si-doped Cu 2 O as well due to silicate formation, suggesting the existence of germanate in Cu 2 O. 11 Figures 3(a)-3(c) show the variation of the hole density, resistivity, and Hall mobility at room temperature of Cu 2 O thin films with various doping levels of Ge or Si.…”