Materials Data on Ca3PI3 by Materials Project
Ca3I3P crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded to two equivalent P3- and four equivalent I1- atoms to form a mixture of edge and corner-sharing CaP2I4 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. Both Ca–P bond lengths are 2.89 Å. There are two shorter (3.16 Å) and two longer (3.35 Å) Ca–I bond lengths. P3- is bonded to six equivalent Ca2+ atoms to form edge-sharing PCa6 octahedra. I1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ca2+ atoms.
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