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CaI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CaI2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent I1- atoms to form edge-sharing CaI6 octahedra. All Ca–I bond lengths are 3.16 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms.
Ca3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Y atoms to form CaCa8Y4 cuboctahedra that share corners with twelve equivalent CaCa8Y4 cuboctahedra, edges with eight equivalent YCa12 cuboctahedra, edges with sixteen CaCa8Y4 cuboctahedra, faces with four equivalent YCa12 cuboctahedra, and faces with fourteen CaCa8Y4 cuboctahedra. There are four shorter (3.81 Å) and four longer (3.84 Å) Ca–Ca bond lengths. All Ca–Y bond lengths are 3.84 Å. In the second Ca site, Ca is bonded to eight equivalent Ca and four equivalent Y atoms to form CaCa8Y4 cuboctahedra that share corners with four equivalent CaCa8Y4 cuboctahedra, corners with eight equivalent YCa12 cuboctahedra, edges with twenty-four CaCa8Y4 cuboctahedra, faces with six equivalent YCa12 cuboctahedra, and faces with twelve CaCa8Y4 cuboctahedra. All Ca–Y bond lengths are 3.81 Å. Y is bonded to twelve Ca atoms to form YCa12 cuboctahedra that share corners with four equivalent YCa12 cuboctahedra, corners with eight equivalent CaCa8Y4 cuboctahedra, edges with eight equivalent YCa12 cuboctahedra, edges with sixteen equivalent CaCa8Y4 cuboctahedra, faces with four equivalent YCa12 cuboctahedra, and faces with fourteen CaCa8Y4 cuboctahedra.
Ca3Y is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Y atoms. All Ca–Ca bond lengths are 3.68 Å. All Ca–Y bond lengths are 3.68 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Y atoms. All Ca–Y bond lengths are 4.25 Å. Y is bonded in a body-centered cubic geometry to fourteen Ca atoms.