Ca3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(2) atoms. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1) and four equivalent Tl(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Tl4 tetrahedra. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(2) atoms.
Ca3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(2) atoms. All Ca(1)-Ca(2) bond lengths are 3.49 Å. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1) and four equivalent Tl(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Tl4 tetrahedra. All Ca(2)-Tl(1) bond lengths are 3.49 Å. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(2) atoms.