Refinement of the crystal structure of Na2Ti3O7

Abstract
The crystals of Na2Ti3O7 were obtained by crystallization from flux. The structure of the compound was refined from X-ray diffraction data collected on a four-circle diffractometer (2θ/θ scanning technique, λMoK α radiation, graphite monochromator, θmax = 40°). The crystals are monoclinic a = 9.133(2) Å, b = 3.806(1) Å, c = 8.566(2) Å, β = 101.57(3)°, sp. gr. P21/m, Z = 2, ρcalcd = 3.435 g/cm3, R = 0.035, 1241 reflections with I ≥ 2σ(I). The geometric characteristics of the Ti-polyhedra are analyzed as to their positions in the trioctahedral ribbon. The polymorphism of the {Ti3O7}2− anionic radical in the structures of Na2Ti3O7 and PbTi3O7 is described. The topology and dimensionality of the { Ti3O7}2− anionic radical are demonstrated to depend on the type of the large cations located at the lattice points of the hexagonal close packing characteristic of both structures.

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