Materials Data on Ca3In by Materials Project
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.
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