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In a joint experimental and theoretical study, we investigate theisostructural collapse from the ambient pressure tetragonal phase to acollapsed tetragonal phase for non-superconducting metallic SrFe2As2 andSrFe_1.8Ru_0.2As_2. The crystallographic details have been studied using X-raypowder diffraction up to 20 GPa pressure in a diamond anvil cell. Thestructural phase transition occurs at 10 GPa and 9 GPa for SrFe2As2 andSrFe_1.8Ru_0.2As_2, respectively. The changes in the unit cell dimensions arehighly anisotropic with a continuous decrease of the c lattice parameter withpressure, while the a-axis length increases until the transition to a collapsedtetragonal phase and then continues to decrease. Across the phase transition,we observe a volume reduction of 5% and 4% for SrFe2As2 and SrFe_1.8Ru_0.2As_2,respectively. We are able to discern that Ru substitution on the Fe-site actslike `chemical pressure' to the system. Density-functional theory-basedcalculations of the electronic structure and electron localizability indicatorare consistent with the experimental observations. Detailed analysis of theelectronic structure in k-space and real space reveals As 4pz interlayer bondformation as the driving force of the c/a collapse with a change in the As-Asbond length of about 0.35ang.

Symmetry preserving lattice collapse in tetragonal SrFe_(2-x)Ru_xAs_2 (x = 0, 0.2) -- a combined experimental and theoretical study