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CaF3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent F atoms to form a mixture of corner and face-sharing CaF12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.62 Å) Ca–F bond lengths. F is bonded in a see-saw-like geometry to four equivalent Ca atoms.
CaF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve F atoms to form a mixture of face, edge, and corner-sharing CaF12 cuboctahedra. There are eight shorter (2.49 Å) and four longer (2.69 Å) Ca–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded to four equivalent Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F site, F is bonded in a square co-planar geometry to four equivalent Ca atoms.