Materials Data on Ca2Ta2O6F by Materials Project
Ca2Ta2O6F crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent F1- atoms. All Ca–O bond lengths are 2.52 Å. Both Ca–F bond lengths are 2.25 Å. Ta+4.50+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ta–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Ta+4.50+ atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent FCa4 tetrahedra, corners with twelve equivalent OCa2Ta2 tetrahedra, an edgeedge with one FCa4 tetrahedra, and edges with four equivalent OCa2Ta2 tetrahedra. F1- is bonded to four equivalent Ca2+ atoms to form FCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with twelve equivalent OCa2Ta2 tetrahedra, and edges with six equivalent OCa2Ta2 tetrahedra.