Materials Data on Ca(CdAu2)2 by Materials Project

Abstract

Ca(Au2Cd)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Au atoms to form a mixture of distorted edge and face-sharing CaAu12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.45 Å) Ca–Au bond lengths. There are six inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. There are two shorter (2.85 Å) and two longer (3.01 Å) Au–Au bond lengths. All Au–Cd bond lengths are 2.97 Å. In the second Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. Both Au–Au bond lengths are 2.85 Å. All Au–Cd bond lengths are 2.97 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. There are one shorter (2.85 Å) and two longer (3.01 Å) Au–Au bond lengths. All Au–Cd bond lengths are 2.97 Å. In the fourth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. The Au–Au bond length is 2.85 Å. All Au–Cd bond lengths are 2.97 Å. In the fifth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. There are one shorter (2.85 Å) and two longer (3.01 Å) Au–Au bond lengths. All Au–Cd bond lengths are 2.97 Å. In the sixth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. All Au–Cd bond lengths are 2.97 Å. Cd is bonded in a 10-coordinate geometry to eight Au and two equivalent Cd atoms. Both Cd–Cd bond lengths are 2.81 Å.