NiSSe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form NiSe3S3 octahedra that share corners with twelve equivalent Ni(1)Se3S3 octahedra, corners with three equivalent Se(1)Ni3S tetrahedra, and corners with three equivalent S(1)Ni3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. Se(1) is bonded to three equivalent Ni(1) and one S(1) atom to form distorted SeNi3S tetrahedra that share corners with three equivalent Ni(1)Se3S3 octahedra, corners with six equivalent Se(1)Ni3S tetrahedra, and corners with nine equivalent S(1)Ni3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. S(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted SNi3Se tetrahedra that share corners with three equivalent Ni(1)Se3S3 octahedra, corners with six equivalent S(1)Ni3Se tetrahedra, and corners with nine equivalent Se(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.
NiSSe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form NiSe3S3 octahedra that share corners with twelve equivalent Ni(1)Se3S3 octahedra, corners with three equivalent Se(1)Ni3S tetrahedra, and corners with three equivalent S(1)Ni3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni(1)-Se(1) bond lengths are 2.47 Å. All Ni(1)-S(1) bond lengths are 2.37 Å. Se(1) is bonded to three equivalent Ni(1) and one S(1) atom to form distorted SeNi3S tetrahedra that share corners with three equivalent Ni(1)Se3S3 octahedra, corners with six equivalent Se(1)Ni3S tetrahedra, and corners with nine equivalent S(1)Ni3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Se(1)-S(1) bond length is 2.32 Å. S(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted SNi3Se tetrahedra that share corners with three equivalent Ni(1)Se3S3 octahedra, corners with six equivalent S(1)Ni3Se tetrahedra, and corners with nine equivalent Se(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.