Neutron-Diffraction Measurements of Magnetic Order and a Structural Transition in the Parent BaFe 2 As 2 Compound of FeAs-Based High-Temperature Superconductors

The recent discovery of superconductivity in (Ba,K)Fe2As2, which crystallizes in the ThCr2Si2 (122) structure as compared with the LnFeAsO (Ln is lanthanide) systems that possess the ZrCuSiAs (1111) structure, demonstrates the exciting potential of the FeAs-based materials for high-T{C} superconductivity. Here we report neutron diffraction studies that show a tetragonal-to-orthorhombic distortion associated with the onset of q=(101) antiferromagnetic order in BaFe2As2, with a saturation moment 0.87(3)micro {B} per Fe that is orientated along the longer a axis of the ab planes. The simultaneous first-order structural and magnetic transition is in contrast with the separated transitions previously reported in the 1111-type materials. The orientational relation between magnetic alignment and lattice distortion supports a multiorbital nature for the magnetic order.