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CaPdF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Ca–F bond lengths are 2.41 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.02 Å. F1- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Pd2+ atom.
CaPdF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ca–F bond lengths are 2.30 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Pd–F bond lengths are 1.95 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Pd4+ atom.