Materials Data on ScFeGe by Materials Project

Abstract

ScFeGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to six equivalent Fe and five Ge atoms. There are two shorter (3.02 Å) and four longer (3.09 Å) Sc–Fe bond lengths. There are one shorter (2.74 Å) and four longer (2.77 Å) Sc–Ge bond lengths. Fe is bonded to six equivalent Sc, two equivalent Fe, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeSc6Fe2Ge4 cuboctahedra. Both Fe–Fe bond lengths are 2.56 Å. There are two shorter (2.47 Å) and two longer (2.58 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Fe atoms.