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The crystal structure of CaSiO 3 -walstromite has been solved and refined by a data set collected  in situ  from an inclusion in a diamond single crystal (1135 observed reflections, Mo K α  , Nonius CAD4,  R  = 3.46). The crystal structure is almost identical to that of walstromite (Ca 2 BaSi 3 O 9 ). The replacement of Ba 2+  by Ca 2+  causes no significant structural changes (ring silicate; according to F. Liebau:  dreier  single rings). The structural differences to wollastonite-II (Ca 3 Si 3 O 9 ) are also relatively small: The Ca positions are almost the same, but the axial Si 3 O 9 -ring is isomorphously replaced by the same ring with the inverse axiality. This constitutes a new principle of isomorphous replacement. Based on density functional theory the equation of state has been predicted. This allows us to estimate the remaining pressure of the investigated CaSiO 3  inclusion in the diamond to be ≈3 GPa.

The crystal structure of CaSiO 3 -walstromite, a special isomorph of wollastonite-II