Paper detail

Structural Phase Transitions in SrRh2As2

SrRh2As2 exhibits structural phase transitions reminiscent to those of BaFe2As2, but crystallizes with three polymorphs derived from the tetragonal ThCr2Si2-type structure. The structure of α-SrRh2As2 is monoclinic with a = 421.2(1) pm, b = 1105.6(2) pm, c = 843.0(1) pm and β= 95° and was refined as a partially pseudo meroedric twin in the space group P21/c with R1 = 0.0928. β-SrRh2As2 crystallizes with a modulated structure in the (3+1) dimensional superspace group Fmmm(10γ)σ00 with the unit cell parameters a = 1114.4(3) pm, b = 574.4(2) pm and c = 611.5(2) pm and an incommensurable modulation vector q = (1, 0, 0.3311(4)). High temperature single crystal diffraction experiments confirm the tetragonal ThCr2Si2-type structure for γ-SrRh2As2 above 350°C. Electronic band structure calculations indicate that the structural distortion in alpha-SrRh2As2 is caused by strong Rh-Rh bonding interactions and has no magnetic origin as suggested for isotypic BaFe2As2.