Explanation of structural differences and similarities between the AT2Al10 phases (where A=actinide, lanthanide or rare earth element and T=transition metal)

Abstract

Abstract In the current work we have studied the crystallographic relationship between the AT2Al10 phases (where A = actinide, lanthanide and rare earth element and T = transition metal). It is known that with this stoichiometry two structure types exist: tetragonal CaCr2Al10 and orthorhombic YbFe2Al10. It was found that both CaCr2Al10 and YbFe2Al10 types are structural derivatives of the ThMn12 type structure (which has more general formula of AT x Al12− x , with x > 2). CaCr2Al10 structure has a group-subgroup relationship with the ThMn12 structure, while the relationship of the YbFe2Al10 to the ThMn12 was proved applying the strong reflection approach, suggested initially for approximants of quasi-crystals. Proposed here relationship between the studied structures explains the small difference in total energies, calculated using Density Functional Theory. Understanding the connection between these phases allows regarding AT2Al10 composition as somewhat extension of the AT x Al12− x compositional range. Due to the unique magnetic properties of the AT x Al12− x phases, tunable as a function of crystallographic structure, study of structural stability and crystallographic relationships of related phases are of outmost importance.