Zr2V3Si crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 12-coordinate geometry to nine equivalent V(1) and three equivalent Si(1) atoms. V(1) is bonded to six equivalent Zr(1), four equivalent V(1), and two equivalent Si(1) atoms to form VZr6V4Si2 cuboctahedra that share corners with four equivalent Si(1)Zr6V6 cuboctahedra, corners with fourteen equivalent V(1)Zr6V4Si2 cuboctahedra, edges with six equivalent V(1)Zr6V4Si2 cuboctahedra, faces with six equivalent Si(1)Zr6V6 cuboctahedra, and faces with twelve equivalent V(1)Zr6V4Si2 cuboctahedra. Si(1) is bonded to six equivalent Zr(1) and six equivalent V(1) atoms to form SiZr6V6 cuboctahedra that share corners with twelve equivalent V(1)Zr6V4Si2 cuboctahedra, edges with six equivalent Si(1)Zr6V6 cuboctahedra, faces with two equivalent Si(1)Zr6V6 cuboctahedra, and faces with eighteen equivalent V(1)Zr6V4Si2 cuboctahedra.
Zr2V3Si crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 12-coordinate geometry to nine equivalent V(1) and three equivalent Si(1) atoms. There are three shorter (3.02 Å) and six longer (3.06 Å) Zr(1)-V(1) bond lengths. All Zr(1)-Si(1) bond lengths are 3.00 Å. V(1) is bonded to six equivalent Zr(1), four equivalent V(1), and two equivalent Si(1) atoms to form VZr6V4Si2 cuboctahedra that share corners with four equivalent Si(1)Zr6V6 cuboctahedra, corners with fourteen equivalent V(1)Zr6V4Si2 cuboctahedra, edges with six equivalent V(1)Zr6V4Si2 cuboctahedra, faces with six equivalent Si(1)Zr6V6 cuboctahedra, and faces with twelve equivalent V(1)Zr6V4Si2 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.68 Å) V(1)-V(1) bond lengths. Both V(1)-Si(1) bond lengths are 2.66 Å. Si(1) is bonded to six equivalent Zr(1) and six equivalent V(1) atoms to form SiZr6V6 cuboctahedra that share corners with twelve equivalent V(1)Zr6V4Si2 cuboctahedra, edges with six equivalent Si(1)Zr6V6 cuboctahedra, faces with two equivalent Si(1)Zr6V6 cuboctahedra, and faces with eighteen equivalent V(1)Zr6V4Si2 cuboctahedra.