Materials Data on LaCrGe3 by Materials Project

Abstract

LaCrGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to twelve equivalent Ge atoms to form distorted LaGe12 cuboctahedra that share corners with six equivalent LaGe12 cuboctahedra, corners with six equivalent CrGe6 octahedra, faces with eight equivalent LaGe12 cuboctahedra, and faces with six equivalent CrGe6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are six shorter (3.12 Å) and six longer (3.27 Å) La–Ge bond lengths. Cr is bonded to six equivalent Ge atoms to form CrGe6 octahedra that share corners with six equivalent LaGe12 cuboctahedra, faces with six equivalent LaGe12 cuboctahedra, and faces with two equivalent CrGe6 octahedra. All Cr–Ge bond lengths are 2.52 Å. Ge is bonded in a 8-coordinate geometry to four equivalent La, two equivalent Cr, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å.