Ca2PI crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to three equivalent P(1) and two equivalent I(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent I(1) atoms. P(1) is bonded to three equivalent Ca(1) and three equivalent Ca(2) atoms to form edge-sharing PCa6 octahedra. I(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1) and three equivalent Ca(2) atoms.
Ca2PI crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to three equivalent P(1) and two equivalent I(1) atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Ca(1)-P(1) bond length. There is one shorter (3.33 Å) and one longer (3.40 Å) Ca(1)-I(1) bond length. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent I(1) atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Ca(2)-P(1) bond length. There are a spread of Ca(2)-I(1) bond distances ranging from 3.37-3.66 Å. P(1) is bonded to three equivalent Ca(1) and three equivalent Ca(2) atoms to form edge-sharing PCa6 octahedra. I(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1) and three equivalent Ca(2) atoms.