The crystal structure of garnets (I): The residual electron density distribution in pyrope

Haruo Sawada


The crystal structure of pyrope, Mg3Al2Si3O12, was refined by the X-ray diffraction method with anharmonic thermal vibration considered, applying the Gram-Charlier series expansion up to the fourth-rank tensors (R = 0.015 for 688 reflexions). A positive electron density residue due to bonding electrons 0.7 eÅ−3 in height was observed between the silicon and oxygen atoms.

Crystal data: [Natural specimen from Parigi, Martiniana Po, Cuneo, Italy; Cubic garnet structure; Ia[unk]d; Z = 8; ao = 11.4582(6) Å; V = 1504.35 Å3; Dx = 3.560 g cm−3; μ = 11.88 cm−1; λ(Mo) = 0.71069 Å, F(000) = 1600; T = 296 K].

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Zeitschrift für Kristallographie – Crystalline Materials offers a place for researchers to present results of their crystallographic studies. The journal includes theoretical as well as experimental research. It publishes Original Papers, Letters and Review Articles in manifold areas of crystallography.