Materials Data on Cd5Cu2 by Materials Project

Abstract

Cu2Cd5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Cu and ten Cd atoms to form distorted CuCd10Cu2 cuboctahedra that share corners with four equivalent CuCd10Cu2 cuboctahedra, faces with two equivalent CdCd6Cu6 cuboctahedra, and faces with six equivalent CuCd10Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are a spread of Cu–Cd bond distances ranging from 2.73–3.14 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Cd atoms. There are six shorter (2.63 Å) and three longer (2.95 Å) Cu–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to four Cu and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.25 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Cu and eight equivalent Cd atoms. In the third Cd site, Cd is bonded to six equivalent Cu and six equivalent Cd atoms to form distorted CdCd6Cu6 cuboctahedra that share faces with two equivalent CdCd6Cu6 cuboctahedra and faces with six equivalent CuCd10Cu2 cuboctahedra.