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CaF2Zn crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one CaF2 framework and sixteen zinc molecules. In the CaF2 framework, Ca is bonded in a 6-coordinate geometry to six equivalent F atoms. All Ca–F bond lengths are 2.35 Å. F is bonded in a trigonal non-coplanar geometry to three equivalent Ca atoms.
CaF2Zn crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of one CaF2 framework and eight zinc molecules. In the CaF2 framework, Ca is bonded in a 6-coordinate geometry to six equivalent F atoms. There are four shorter (2.33 Å) and two longer (2.36 Å) Ca–F bond lengths. F is bonded in a trigonal non-coplanar geometry to three equivalent Ca atoms.