Materials Data on Ca5Au2 by Materials Project
Ca5Au2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.24 Å. In the second Ca site, Ca is bonded to four equivalent Au atoms to form distorted edge-sharing CaAu4 tetrahedra. There are two shorter (3.11 Å) and two longer (3.12 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.00–3.62 Å. Au is bonded in a 7-coordinate geometry to eight Ca atoms.
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