Materials Data on Ca(GePt)2 by Materials Project

Abstract

Ca(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ca–Pt bond distances ranging from 3.24–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.23–3.39 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Ge atoms. There are one shorter (2.46 Å) and four longer (2.56 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca and five Pt atoms. In the second Ge site, Ge is bonded to four equivalent Ca and four equivalent Pt atoms to form a mixture of distorted face and edge-sharing GeCa4Pt4 tetrahedra.