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CdS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. All Cd–S bond lengths are 2.57 Å. S2- is bonded to four equivalent Cd2+ atoms to form corner-sharing SCd4 tetrahedra.
CdS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.75 Å. S2- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing SCd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
CdS is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Cd–S bond lengths. S2- is bonded to four equivalent Cd2+ atoms to form corner-sharing SCd4 tetrahedra.
CdS is Boron Nitride-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CdS sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cd–S bond lengths are 2.46 Å. S2- is bonded in a trigonal planar geometry to three equivalent Cd2+ atoms.
CdS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S1- atoms to form CdS6 octahedra that share corners with twelve equivalent CdS6 octahedra and corners with six equivalent SCd3S tetrahedra. The corner-sharing octahedral tilt angles are 68°. All Cd–S bond lengths are 2.74 Å. S1- is bonded to three equivalent Cd2+ and one S1- atom to form SCd3S tetrahedra that share corners with three equivalent CdS6 octahedra and corners with fifteen equivalent SCd3S tetrahedra. The corner-sharing octahedral tilt angles are 73°. The S–S bond length is 2.09 Å.