Solving the structure of disordered mixed salts

A. Frenkel, E. A. Stern, A. Voronel, M. Qian, M. Newville

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62 Scopus citations


A detailed x-ray-absorption fine-structure (XAFS) investigation of two mixed alkali halides Rb0.76K0.24Br and RbBr0.62Cl0.38 was performed. The concentrations of the mixtures had been chosen to produce a single homogeneous phase for each, and it was checked by XAFS that the salts were randomly mixed on the atomic level. Detailed analysis of the data including multiple-scattering contributions revealed an rms buckling angular deviation of both mixtures from the average NaCl collinear structure of 79°. The angles are defined by three atomic positions determined through double- and triple-scattering paths. These angles are new parameters which should be added to characterize the buckled crystals. Adding to diffraction results the parameters determined from XAFS as input into a molecular-dynamics simulation the structures of the mixed salts with their fluctuations about the NaCL structure are solved and displayed.

Original languageEnglish
Pages (from-to)11662-11674
Number of pages13
JournalPhysical Review B
Issue number17
StatePublished - 1994
Externally publishedYes


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