Materials Data on CaInCu4 by Materials Project

Abstract

CaCu4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Ca–Cu bond lengths are 3.01 Å. All Ca–In bond lengths are 3.14 Å. Cu is bonded to three equivalent Ca, six equivalent Cu, and three equivalent In atoms to form a mixture of face, edge, and corner-sharing CuCa3In3Cu6 cuboctahedra. There are three shorter (2.55 Å) and three longer (2.58 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 3.01 Å. In is bonded in a 4-coordinate geometry to four equivalent Ca and twelve equivalent Cu atoms.