Ab Initio Structure Determination from X-ray Powder Diffraction Data of Tetraaquabismuth(III) Triflate Obtained from the Nonahydrate

Abstract

The thermal decomposition of nonaaquabismuth(III) triflate has been studied by thermogravimetric analysis, from which lower hydrates have been identified. The crystal structure of the tetraaquabismuth(III) triflate, Bi(H2O)4(OSO2CF3)3, has been solved ab initio from powder data collected with conventional monochromatic X-rays even though the asymmetric unit cell contains 29 atoms and 93 atomic coordinates to refine. The structure is built from discrete dimers in which the Bi atoms are 8-fold coordinated to four water molecules and four oxygen atoms belonging to three triflate groups. The structure differences with respect to that of the precursor are discussed.