Materials Data on CaCuBi by Materials Project
CaCuBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Cu and six equivalent Bi atoms to form a mixture of edge and face-sharing CaCu6Bi6 cuboctahedra. All Ca–Cu bond lengths are 3.38 Å. All Ca–Bi bond lengths are 3.38 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Bi atoms. All Cu–Bi bond lengths are 2.66 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Cu atoms.
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