NiS2 is Pyrite structured and crystallizes in the orthorhombic Pbca space group. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra and corners with six equivalent S(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 66-67°. S(1) is bonded to three equivalent Ni(1) and one S(1) atom to form SNi3S tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with fifteen equivalent S(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 75-76°.
NiS2 is Pyrite structured and crystallizes in the orthorhombic Pbca space group. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra and corners with six equivalent S(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 66-67°. All Ni(1)-S(1) bond lengths are 2.40 Å. S(1) is bonded to three equivalent Ni(1) and one S(1) atom to form SNi3S tetrahedra that share corners with three equivalent Ni(1)S6 octahedra and corners with fifteen equivalent S(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles range from 75-76°. The S(1)-S(1) bond length is 2.07 Å.