CaCo2P2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 16-coordinate geometry to eight equivalent Co(1) and eight equivalent P(1) atoms. Co(1) is bonded to four equivalent Ca(1) and four equivalent P(1) atoms to form a mixture of distorted edge, face, and corner-sharing CoCa4P4 tetrahedra. P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Co(1), and one P(1) atom.
CaCo2P2 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 16-coordinate geometry to eight equivalent Co(1) and eight equivalent P(1) atoms. All Ca(1)-Co(1) bond lengths are 3.06 Å. All Ca(1)-P(1) bond lengths are 3.00 Å. Co(1) is bonded to four equivalent Ca(1) and four equivalent P(1) atoms to form a mixture of distorted edge, face, and corner-sharing CoCa4P4 tetrahedra. All Co(1)-P(1) bond lengths are 2.22 Å. P(1) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Co(1), and one P(1) atom. The P(1)-P(1) bond length is 2.56 Å.