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Journal of Structural Chemistry

2011 year, number 1

A Hierarchic structure in zirconium butoxide complexes in n-butanol solutions

V. V. Kanazhevskii1, N. S. Kotsarenko2, V. N. Kolomiichuk3, D. I. Kochubey4
Keywords: zirconium butoxide, zirconium alkoxide solutions, EXAFS
Pages: 80-87


The structure of particles in zirconium n-butoxide solutions in n-butyl alcohol is determined by means of EXAFS, SAXS, and molecular mechanics modeling. Zirconium atoms are found to be bonded to each other via the oxygen atom and to form large anisotropic particles in the solution. Primary particles have a shape close to spherical; their diameter together with the solvate shell is 28.9 Å. These particles then aggregate into anisotropic structures. During solution aging under normal conditions without contact with the atmosphere, the particle anisotropy increases because of the aggregation of complexes. When the solution concentration decreases, the particles are divided into primary spherical particles with a characteristic size of 28.9 Å. The described changes are confirmed by a decrease in the number of Zr-Zr distances of 4.8 Å and 5.1 Å, which according to the EXAFS data, correspond to the bonds between the primary particles. The characteristic maximum sizes of particles in solutions with concentrations from 0.1 g to 0.003 g ZrO2/ml are 160-80 Å.