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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 7--9^. 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.
Frenkel et al. (Sun,) studied this question.
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