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CaZn is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.17–3.23 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
CaZn is Tungsten Carbide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent Zn atoms to form a mixture of distorted edge and corner-sharing CaZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Zn bond lengths are 3.12 Å. Zn is bonded to six equivalent Ca atoms to form a mixture of distorted edge and corner-sharing ZnCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.