Zr2V3Fe crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent V(1), and three equivalent Fe(1) atoms. V(1) is bonded to six equivalent Zr(1), four equivalent V(1), and two equivalent Fe(1) atoms to form distorted VZr6V4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Zr6V6 cuboctahedra, corners with fourteen equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with six equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with six equivalent Fe(1)Zr6V6 cuboctahedra, and faces with twelve equivalent V(1)Zr6V4Fe2 cuboctahedra. Fe(1) is bonded to six equivalent Zr(1) and six equivalent V(1) atoms to form FeZr6V6 cuboctahedra that share corners with six equivalent Fe(1)Zr6V6 cuboctahedra, corners with twelve equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with six equivalent Fe(1)Zr6V6 cuboctahedra, and faces with eighteen equivalent V(1)Zr6V4Fe2 cuboctahedra.
Zr2V3Fe crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), nine equivalent V(1), and three equivalent Fe(1) atoms. There is one shorter (3.05 Å) and three longer (3.20 Å) Zr(1)-Zr(1) bond lengths. There are three shorter (2.94 Å) and six longer (3.04 Å) Zr(1)-V(1) bond lengths. All Zr(1)-Fe(1) bond lengths are 3.08 Å. V(1) is bonded to six equivalent Zr(1), four equivalent V(1), and two equivalent Fe(1) atoms to form distorted VZr6V4Fe2 cuboctahedra that share corners with four equivalent Fe(1)Zr6V6 cuboctahedra, corners with fourteen equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with six equivalent V(1)Zr6V4Fe2 cuboctahedra, faces with six equivalent Fe(1)Zr6V6 cuboctahedra, and faces with twelve equivalent V(1)Zr6V4Fe2 cuboctahedra. All V(1)-V(1) bond lengths are 2.63 Å. Both V(1)-Fe(1) bond lengths are 2.53 Å. Fe(1) is bonded to six equivalent Zr(1) and six equivalent V(1) atoms to form FeZr6V6 cuboctahedra that share corners with six equivalent Fe(1)Zr6V6 cuboctahedra, corners with twelve equivalent V(1)Zr6V4Fe2 cuboctahedra, edges with six equivalent Fe(1)Zr6V6 cuboctahedra, and faces with eighteen equivalent V(1)Zr6V4Fe2 cuboctahedra.