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In the current work we have studied the crystallographic relationship between the AT 2 Al 10  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 CaCr 2 Al 10  and orthorhombic YbFe 2 Al 10 . It was found that both CaCr 2 Al 10  and YbFe 2 Al 10  types are structural derivatives of the ThMn 12  type structure (which has more general formula of AT  x  Al 12−   x  , with  x  &gt; 2). CaCr 2 Al 10  structure has a group-subgroup relationship with the ThMn 12  structure, while the relationship of the YbFe 2 Al 10  to the ThMn 12  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 AT 2 Al 10  composition as somewhat extension of the AT  x  Al 12−   x   compositional range. Due to the unique magnetic properties of the AT  x  Al 12−   x   phases, tunable as a function of crystallographic structure, study of structural stability and crystallographic relationships of related phases are of outmost importance.

zeitschrift für kristallographie - crystalline materials 

Explanation of structural differences and similarities between the AT 2 Al 10  phases (where A=actinide, lanthanide or rare earth element and T=transition metal)