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We performed high-pressure angle dispersive x-ray diffraction measurements onFe5Si3 and Ni2Si up to 75 GPa. Both materials were synthesized in bulkquantities via a solid-state reaction. In the pressure range covered by theexperiments, no evidence of the occurrence of phase transitions was observed.On top of that, Fe5Si3 was found to compress isotropically, whereas ananisotropic compression was observed in Ni2Si. The linear incompressibility ofNi2Si along the c-axis is similar in magnitude to the linear incompressibilityof diamond. This fact is related to the higher valence-electron charge densityof Ni2Si along the c-axis. The observed anisotropic compression of Ni2Si isalso related to the layered structure of Ni2Si where hexagonal layers of Ni2+cations alternate with graphite-like layers formed by (NiSi)2- entities. Theexperimental results are supported by ab initio total-energy calculationscarried out using density functional theory and the pseudopotential method. ForFe5Si3, the calculations also predicted a phase transition at 283 GPa from thehexagonal P63/mcm phase to the cubic structure adopted by Fe and Si in thegarnet Fe5Si3O12. The room-temperature equations of state for Fe5Si3 and Ni2Siare also reported and a possible correlation between the bulk modulus of ironsilicides and the coordination number of their minority element is discussed.Finally, we report novel descriptions of these structures, in particular of thepredicted high-pressure phase of Fe5Si3 (the cation subarray in the garnetFe5Si3O12), which can be derived from spinel Fe2SiO4 (Fe6Si3O12).

Structural stability of Fe5Si3 and Ni2Si studied by high-pressure x-ray diffraction and ab initio total-energy calculations