Materials Data on CaCu5 by Materials Project
CaCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.95 Å) and twelve longer (3.25 Å) Ca–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. In the second Cu site, Cu is bonded to four equivalent Ca and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuCa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å.
36 MATERIALS SCIENCE↗