Zn3Si is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zn(1), four equivalent Zn(2), and four equivalent Si(1) atoms to form ZnZn8Si4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8Si4 cuboctahedra, edges with eight equivalent Zn(1)Zn8Si4 cuboctahedra, edges with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with eight equivalent Si(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8Si4 cuboctahedra, faces with four equivalent Si(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8Si4 cuboctahedra. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent Si(1) atoms to form ZnZn8Si4 cuboctahedra that share corners with four equivalent Zn(2)Zn8Si4 cuboctahedra, corners with eight equivalent Si(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Si4 cuboctahedra, faces with four equivalent Zn(2)Zn8Si4 cuboctahedra, faces with six equivalent Si(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Si4 cuboctahedra. Si(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form SiZn12 cuboctahedra that share corners with four equivalent Si(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with eight equivalent Si(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Si4 cuboctahedra, faces with four equivalent Si(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8Si4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Si4 cuboctahedra.
Zn3Si is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zn(1), four equivalent Zn(2), and four equivalent Si(1) atoms to form ZnZn8Si4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8Si4 cuboctahedra, edges with eight equivalent Zn(1)Zn8Si4 cuboctahedra, edges with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with eight equivalent Si(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8Si4 cuboctahedra, faces with four equivalent Si(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8Si4 cuboctahedra. All Zn(1)-Zn(1) bond lengths are 2.78 Å. All Zn(1)-Zn(2) bond lengths are 2.79 Å. All Zn(1)-Si(1) bond lengths are 2.79 Å. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent Si(1) atoms to form ZnZn8Si4 cuboctahedra that share corners with four equivalent Zn(2)Zn8Si4 cuboctahedra, corners with eight equivalent Si(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Si4 cuboctahedra, faces with four equivalent Zn(2)Zn8Si4 cuboctahedra, faces with six equivalent Si(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Si4 cuboctahedra. All Zn(2)-Si(1) bond lengths are 2.78 Å. Si(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form SiZn12 cuboctahedra that share corners with four equivalent Si(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with eight equivalent Si(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Si4 cuboctahedra, faces with four equivalent Si(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8Si4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Si4 cuboctahedra.