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The crystal structure of a synthetic solid-solution garnet, Gr90Py10, of composition (Ca 0.9 Mg 0.1 ) 3  · Al 2 [SiO 4 ] 3  was refined at 100 K and 295 K from single-crystal X-ray data. The difference displacement parameters were examined in order to investigate static and dynamic disorder of Ca and Mg in the dodecahedral  E -site of 222 point symmetry. The difference displacement parameters for the  E -site, derived from the diffraction experiment, are compared to those calculated from two juxtaposed Gaussian distribution functions of different  E –O distances. This analysis indicates that Mg in Gr90Pyl0 adopts a quasi four-fold coordination with four short  E –O(2) distances of ca. 2.1 Å and four longer  E –O(4) distances of ca. 2.5 Å. In contrast to pyrope, Mg 3 Al 2 Si 3 O 12 , this different bonding of the Mg cation in Gr90Py10 leads to reduced vibrational disorder of Mg. Single-crystal X-ray diffraction refinements and Raman spectroscopic measurements are consistent with the proposal that for grossular-rich solid solutions the grossular substructure remains largely unchanged, but that minor oxygen displacements produce a quasi four-fold coordination around Mg.

zeitschrift für kristallographie - crystalline materials

The crystal structure of a garnet solid solution (Ca 0.9 Mg 0.1 ) 3 Al 2 [SiO 4 ] 3  at 295 K and 100 K: Local site behavior – dynamic and static disorder