Y3NiAlS7 crystallizes in the hexagonal P6_3 space group. Y(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Ni(1) is bonded to six equivalent S(1) atoms to form face-sharing NiS6 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 Y(1) and two equivalent Ni(1) atoms to form SY3Ni2 square pyramids that share corners with two equivalent S(1)Y3Ni2 square pyramids, corners with three equivalent S(3)Y3Al tetrahedra, edges with four equivalent S(1)Y3Ni2 square pyramids, and faces with two equivalent S(1)Y3Ni2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Y(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent Y(1) and one Al(1) atom to form distorted corner-sharing SY3Al tetrahedra.
Y3NiAlS7 crystallizes in the hexagonal P6_3 space group. Y(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. The Y(1)-S(3) bond length is 2.75 Å. There are a spread of Y(1)-S(1) bond distances ranging from 2.75-2.83 Å. There are a spread of Y(1)-S(2) bond distances ranging from 2.78-2.94 Å. Ni(1) is bonded to six equivalent S(1) atoms to form face-sharing NiS6 octahedra. There are three shorter (2.40 Å) and three longer (2.53 Å) Ni(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 2.23 Å. All Al(1)-S(2) bond lengths are 2.25 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Y(1) and two equivalent Ni(1) atoms to form SY3Ni2 square pyramids that share corners with two equivalent S(1)Y3Ni2 square pyramids, corners with three equivalent S(3)Y3Al tetrahedra, edges with four equivalent S(1)Y3Ni2 square pyramids, and faces with two equivalent S(1)Y3Ni2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Y(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent Y(1) and one Al(1) atom to form distorted corner-sharing SY3Al tetrahedra.