DOE OSTI2020
Ca3(PtCd2)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted single-bond geometry to five Pt and eight Cd atoms. There are one shorter (2.90 Å) and four longer (3.48 Å) Ca–Pt bond lengths. There are four shorter (3.26 Å) and four longer (3.29 Å) Ca–Cd bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ca and eight Cd atoms to form distorted PtCa4Cd8 cuboctahedra that share corners with four equivalent PtCa4Cd8 cuboctahedra, edges with two equivalent PtCa6 octahedra, and faces with eight equivalent PtCa4Cd8 cuboctahedra. There are four shorter (2.80 Å) and four longer (3.02 Å) Pt–Cd bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pt–Cd bond lengths are 2.85 Å. In the third Pt site, Pt is bonded to six equivalent Ca atoms to form edge-sharing PtCa6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Pt atoms. In the second Cd site, Cd is bonded in a 7-coordinate geometry to three equivalent Ca and four Pt atoms.