AB-INITIO STRUCTURE DETERMINATION FROM X-RAY-POWDER DIFFRACTION DATA OF TETRAAQUABISMUTH(III) TRIFLATE OBTAINED FROM THE NONAHYDRATE

The thermal decomposition of nonaaquabismuth(III) triflate has been st udied by thermogravimetric analysis, from which lower hydrates have be en identified. The crystal structure of the tetraaquabismuth(III) trif late, Bi(H2O)(4)(OSO2CF3)(3), has been solved ab initio from powder da ta collected with conventional monochromatic X-rays even though the as ymmetric unit cell contains 29 atoms and 93 atomic coordinates to refi ne. The structure is built from discrete dimers in which the Bi atoms are 8-fold coordinated to four water molecules and four oxygen atoms b elonging to three triflate groups. The structure differences with resp ect to that of the precursor are discussed.