Materials Data on BaCu13 by Materials Project

Abstract

Cu13Ba crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to twenty-four equivalent Cu atoms. All Ba–Cu bond lengths are 3.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve equivalent Cu atoms to form a mixture of face and corner-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to two equivalent Ba and ten Cu atoms to form distorted CuBa2Cu10 cuboctahedra that share corners with twenty-eight CuCu12 cuboctahedra, edges with eight equivalent CuBa2Cu10 cuboctahedra, and faces with twenty-five CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.69 Å.