Materials Data on CaGe3 by Materials Project

Abstract

CaGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.19 Å) and four longer (3.51 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.15 Å) and eight longer (3.21 Å) Ca–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Ge atoms. There are one shorter (2.61 Å) and four longer (2.79 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Ge atoms. There are one shorter (2.68 Å) and two longer (2.82 Å) Ge–Ge bond lengths.