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The orthorhombic phase BaGe 5  (Pearson symbol  oP 60; also called Ba 10 Ge 50 ) was resolved by crystal chemical analogy and was found to be related to the cubic clathrate II. An orthorhombic structure model for BaGe 5  was obtained from a cluster-filled clathrate II derivative. The structure refinement (Rietveld method), based on X-ray diffraction powder data, resulted in a defect-rich clathrate II structure with Ba and Ge vacancies. Further analysis shows that BaGe 5  can be derived from the clathrate I Ba 8 Ge 43  by constructive crystallographic shear. The relationship to clathrate IX Ba 6 Ge 25  is also discussed.

Structural relationships of BaGe 5 to clathrate I and II