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LiCd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Cd atoms to form a mixture of face and corner-sharing LiCd12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.09 Å) Li–Cd bond lengths. Cd is bonded in a distorted see-saw-like geometry to four equivalent Li atoms.
LiCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (2.99 Å) and six longer (3.45 Å) Li–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Li and four equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLi4Cd4 tetrahedra. All Cd–Cd bond lengths are 2.99 Å. In the second Cd site, Cd is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Cd atoms.
LiCd3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to six equivalent Cd atoms. There are four shorter (2.91 Å) and two longer (2.92 Å) Li–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form a mixture of edge, corner, and face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.15–3.18 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms.