Nd1+εFe4B4: A composition-modulated compound with incommensurate composite crystal structure

Abstract
Nd1+ε Fe4 B4 crystallizes with the tetragonal Sm1+ε Fe4 B4 structure type. It is characterized by two interpenetrating metal substructures with incommensurate translation periods, cNd and cFe. The structure is approximated using a superstructure model of composition Nd19(Fe4 B4 )17 with c≃19cNd17cFe=66.2(1) Å, and refined from single-crystal x-ray data to a consistency index of R=0.12 (2800 contributing reflections, 139 refined parameters). The results reveal rotational and displacive modulations of the Fe tetrahedra chains, Nd atom strings, and B atom pairs. Their periods can be expressed by Lrot=2Ldis=1/(1/crNd-1/cFe). High-resolution electron microscopy reveals 17-Å-spaced Moiré-type fringes, but no commensurately spaced structure segments.