Materials Data on CdCu2 by Materials Project

Abstract

Cu2Cd is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.56 Å. There are two shorter (2.90 Å) and four longer (2.95 Å) Cu–Cd bond lengths. In the second Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. There are three shorter (2.95 Å) and three longer (2.96 Å) Cu–Cd bond lengths. In the third Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. There are two shorter (2.91 Å) and four longer (2.95 Å) Cu–Cd bond lengths. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.91 Å. There are one shorter (3.04 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.96 Å. There are one shorter (3.05 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. There are three shorter (2.91 Å) and nine longer (2.95 Å) Cd–Cu bond lengths. There are one shorter (3.04 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the fifth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.95 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.95 Å.