ThFe2 crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a 8-coordinate geometry to eight equivalent Fe(1) atoms. Fe(1) is bonded to four equivalent Th(1) and four equivalent Fe(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeTh4Fe4 hexagonal bipyramids.
ThFe2 crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a 8-coordinate geometry to eight equivalent Fe(1) atoms. All Th(1)-Fe(1) bond lengths are 2.90 Å. Fe(1) is bonded to four equivalent Th(1) and four equivalent Fe(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeTh4Fe4 hexagonal bipyramids. All Fe(1)-Fe(1) bond lengths are 2.51 Å.