Materials Data on Ca6Cd32Cu by Materials Project

Abstract

Ca6CuCd32 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to sixteen Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.37–3.82 Å. Cu is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms. All Cu–Cd bond lengths are 2.90 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to four equivalent Ca and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Ca and six Cd atoms. There are three shorter (3.02 Å) and three longer (3.03 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Ca and ten Cd atoms to form distorted face-sharing CdCa2Cd10 cuboctahedra. All Cd–Cd bond lengths are 3.34 Å. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to three equivalent Ca, one Cu, and eight Cd atoms. There are one shorter (2.91 Å) and four longer (3.09 Å) Cd–Cd bond lengths.