Abstract
High resolution powder neutron diffraction data have been collected on the deuterated analog of the layered oxide BiMo 2 O 7 OH · 2 H 2 O. Analysis using the Rietveld method has provided the locations of the deuterium atoms and led to an excellent structural refinement in space group P2 1/m with a = 6.3594(1) A ̊ , b = 11.5976(1) A ̊ , c = 5.7962(1) A ̊ , and β = 113.434(1) °. The model refined to give R wp = 6.69%, R I = 7.30%, and gc 2 = 2.75 for 55 variables (47 structural) and 475 reflections. The location of the deuterium atoms confirms the prediction made in a previous synchrotron X-ray study but the details are more complex than expected. A full description of the deuterium bonding is provided.
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