Materials Data on Ca3Ge13Ir4 by Materials Project

Abstract

Ca3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Ca–Ir bond lengths are 3.22 Å. There are eight shorter (3.20 Å) and four longer (3.28 Å) Ca–Ge bond lengths. Ir is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Ca, two equivalent Ir, and two Ge atoms. There are one shorter (2.62 Å) and one longer (3.02 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.