Materials Data on Ca3Au by Materials Project
Ca3Au is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 3.07–3.46 Å. In the second Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Au atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Ca–Au bond lengths. Au is bonded in a 8-coordinate geometry to eight Ca atoms.
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