Materials Data on Ca3Tl by Materials Project
Ca3Tl 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 body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4Tl4 tetrahedra. All Ca–Tl bond lengths are 3.51 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
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