Materials Data on ZrZn2Ge by Materials Project

Abstract

ZrZn2Ge crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to eight Zn and four equivalent Ge atoms to form ZrZn8Ge4 cuboctahedra that share corners with eight equivalent ZrZn8Ge4 cuboctahedra, edges with four equivalent ZrZn8Ge4 cuboctahedra, edges with eight equivalent ZnZr4Zn8 cuboctahedra, faces with four equivalent ZnZr4Zn8 cuboctahedra, and faces with five equivalent ZrZn8Ge4 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.95 Å) Zr–Zn bond lengths. All Zr–Ge bond lengths are 2.92 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Zr and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.70 Å. In the second Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with eight equivalent ZrZn8Ge4 cuboctahedra, faces with four equivalent ZrZn8Ge4 cuboctahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.83 Å. Ge is bonded in a 12-coordinate geometry to four equivalent Zr atoms.