Ca2Ta2O6F crystallizes in the cubic Fd-3m space group. Ca(1) is bonded in a distorted body-centered cubic geometry to six equivalent O(1) and two equivalent F(1) atoms. Ta(1) is bonded to six equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. O(1) is bonded to two equivalent Ca(1) and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent F(1)Ca4 tetrahedra, corners with twelve equivalent O(1)Ca2Ta2 tetrahedra,  an edgeedge with one F(1)Ca4 tetrahedra, and edges with four equivalent O(1)Ca2Ta2 tetrahedra. F(1) is bonded to four equivalent Ca(1) atoms to form FCa4 tetrahedra that share corners with four equivalent F(1)Ca4 tetrahedra, corners with twelve equivalent O(1)Ca2Ta2 tetrahedra, and edges with six equivalent O(1)Ca2Ta2 tetrahedra.
Ca2Ta2O6F crystallizes in the cubic Fd-3m space group. Ca(1) is bonded in a distorted body-centered cubic geometry to six equivalent O(1) and two equivalent F(1) atoms. All Ca(1)-O(1) bond lengths are 2.52 Å. Both Ca(1)-F(1) bond lengths are 2.25 Å. Ta(1) is bonded to six equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ta(1)-O(1) bond lengths are 2.04 Å. O(1) is bonded to two equivalent Ca(1) and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent F(1)Ca4 tetrahedra, corners with twelve equivalent O(1)Ca2Ta2 tetrahedra,  an edgeedge with one F(1)Ca4 tetrahedra, and edges with four equivalent O(1)Ca2Ta2 tetrahedra. F(1) is bonded to four equivalent Ca(1) atoms to form FCa4 tetrahedra that share corners with four equivalent F(1)Ca4 tetrahedra, corners with twelve equivalent O(1)Ca2Ta2 tetrahedra, and edges with six equivalent O(1)Ca2Ta2 tetrahedra.