LuFe2Si2 crystallizes in the tetragonal I4/mmm space group. Lu(1) is bonded in a 16-coordinate geometry to eight equivalent Fe(1) and eight equivalent Si(1) atoms. Fe(1) is bonded to four equivalent Lu(1) and four equivalent Si(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeLu4Si4 tetrahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), four equivalent Fe(1), and one Si(1) atom.
LuFe2Si2 crystallizes in the tetragonal I4/mmm space group. Lu(1) is bonded in a 16-coordinate geometry to eight equivalent Fe(1) and eight equivalent Si(1) atoms. All Lu(1)-Fe(1) bond lengths are 3.10 Å. All Lu(1)-Si(1) bond lengths are 2.98 Å. Fe(1) is bonded to four equivalent Lu(1) and four equivalent Si(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeLu4Si4 tetrahedra. All Fe(1)-Si(1) bond lengths are 2.27 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), four equivalent Fe(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.45 Å.