LiNiS2 is Modderite-derived structured and crystallizes in the monoclinic P2/c space group. Li(1) is bonded to six equivalent S(1) atoms to form distorted LiS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and faces with two equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. Ni(1) is bonded to six equivalent S(1) atoms to form distorted NiS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Ni(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. S(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Ni(1) atoms.
LiNiS2 is Modderite-derived structured and crystallizes in the monoclinic P2/c space group. Li(1) is bonded to six equivalent S(1) atoms to form distorted LiS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and faces with two equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. All Li(1)-S(1) bond lengths are 2.59 Å. Ni(1) is bonded to six equivalent S(1) atoms to form distorted NiS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Ni(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. All Ni(1)-S(1) bond lengths are 2.32 Å. S(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Ni(1) atoms.