Ca3Au is Cementite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a bent 150 degrees geometry to two equivalent Au(1) atoms. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to three equivalent Au(1) atoms. Au(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1) and six equivalent Ca(2) atoms.
Ca3Au is Cementite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a bent 150 degrees geometry to two equivalent Au(1) atoms. There is one shorter (2.95 Å) and one longer (3.02 Å) Ca(1)-Au(1) bond length. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to three equivalent Au(1) atoms. There are a spread of Ca(2)-Au(1) bond distances ranging from 3.05-3.48 Å. Au(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1) and six equivalent Ca(2) atoms.