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Cd3P2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. All Cd–P bond lengths are 2.71 Å. P3- is bonded in a 6-coordinate geometry to six equivalent Cd2+ atoms.
Cd3P2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Cd–P bond distances ranging from 2.57–3.11 Å. In the second Cd2+ site, Cd2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.86 Å) Cd–P bond lengths. In the third Cd2+ site, Cd2+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing CdP4 tetrahedra. There are a spread of Cd–P bond distances ranging from 2.60–3.08 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the third P3- site, P3- is bonded in a 4-coordinate geometry to six Cd2+ atoms.
Cd3P2 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cd2+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing CdP4 trigonal pyramids. There are a spread of Cd–P bond distances ranging from 2.57–2.95 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a distorted octahedral geometry to six equivalent Cd2+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six equivalent Cd2+ atoms.