Nd3FeAlS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Nd(1) and two equivalent Fe(1) atoms to form SNd3Fe2 square pyramids that share corners with two equivalent S(1)Nd3Fe2 square pyramids, corners with three equivalent S(3)Nd3Al tetrahedra, edges with four equivalent S(1)Nd3Fe2 square pyramids, and faces with two equivalent S(1)Nd3Fe2 square pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent Nd(1) and one Al(1) atom to form distorted corner-sharing SNd3Al tetrahedra.
Nd3FeAlS7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. The Nd(1)-S(3) bond length is 2.85 Å. There are a spread of Nd(1)-S(1) bond distances ranging from 2.82-2.88 Å. There are a spread of Nd(1)-S(2) bond distances ranging from 2.89-3.05 Å. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Fe(1)-S(1) bond lengths. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. The Al(1)-S(3) bond length is 2.24 Å. All Al(1)-S(2) bond lengths are 2.26 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Nd(1) and two equivalent Fe(1) atoms to form SNd3Fe2 square pyramids that share corners with two equivalent S(1)Nd3Fe2 square pyramids, corners with three equivalent S(3)Nd3Al tetrahedra, edges with four equivalent S(1)Nd3Fe2 square pyramids, and faces with two equivalent S(1)Nd3Fe2 square pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent Nd(1) and one Al(1) atom to form distorted corner-sharing SNd3Al tetrahedra.