ThFe2Ni3 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Ni(1) atoms. Fe(1) is bonded in a 9-coordinate geometry to three equivalent Th(1) and six equivalent Ni(1) atoms. Ni(1) is bonded to four equivalent Th(1), four equivalent Fe(1), and four equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing NiTh4Fe4Ni4 cuboctahedra.
ThFe2Ni3 crystallizes in the hexagonal P6/mmm space group. Th(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Ni(1) atoms. All Th(1)-Fe(1) bond lengths are 2.88 Å. All Th(1)-Ni(1) bond lengths are 3.20 Å. Fe(1) is bonded in a 9-coordinate geometry to three equivalent Th(1) and six equivalent Ni(1) atoms. All Fe(1)-Ni(1) bond lengths are 2.46 Å. Ni(1) is bonded to four equivalent Th(1), four equivalent Fe(1), and four equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing NiTh4Fe4Ni4 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.49 Å.