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CaIn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ca–In bond lengths are 3.35 Å. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
Ca3In 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 to four equivalent Ca and four equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4In4 tetrahedra. All Ca–Ca bond lengths are 3.50 Å. All Ca–In bond lengths are 3.50 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
Ca2In is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent In atoms. There are a spread of Ca–In bond distances ranging from 3.40–3.71 Å. In the second Ca site, Ca is bonded to four equivalent In atoms to form a mixture of distorted edge and corner-sharing CaIn4 tetrahedra. There are a spread of Ca–In bond distances ranging from 3.25–3.31 Å. In is bonded in a 9-coordinate geometry to nine Ca atoms.
CaIn2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent In atoms. There are six shorter (3.27 Å) and six longer (3.69 Å) Ca–In bond lengths. In is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent In atoms. There are three shorter (2.96 Å) and one longer (3.15 Å) In–In bond lengths.
CaIn 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 in a body-centered cubic geometry to eight equivalent In atoms. All Ca–In bond lengths are 3.37 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent In atoms. There are four shorter (3.35 Å) and four longer (3.42 Å) Ca–In bond lengths. In is bonded in a 8-coordinate geometry to eight Ca and two equivalent In atoms. Both In–In bond lengths are 3.29 Å.
CaIn2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to six equivalent In atoms. All Ca–In bond lengths are 3.18 Å. In is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent In atoms. There are one shorter (3.07 Å) and three longer (3.27 Å) In–In bond lengths.