A new mixed halo chromate nanoparticle compound was synthesised and characterized. Triphenylphosphonium trifluoroiodochromate (III)[P(C 6 H 5) 3 H] + [CrF 3 I]-nanoparticle was synthesized by using triphenylphosphonium iodide reaction with CrF 3, in the presence of 3-mercaptopropionic acid. This method is a simple and direct method. The product was characterized by spectroscopic and analytical methods such as 31 P-NMR, FT-IR, XRD, SEM. Theoretical calculations were used for the structural

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... zation of this compound. The structure of compound has been calculated and optimized by the density functional theory (DFT) based method at B3LYP/6-311G levels of theory, using the Gaussian 98 package of programs. The comparison between theory and experiment is made. On the base of application of scanning electron microscopy (SEM) is showed about 54 nm particle sizes.