Materials Data on Zr3V by Materials Project
Zr3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent V atoms to form distorted ZrZr8V4 cuboctahedra that share corners with four equivalent VZr12 cuboctahedra, corners with fourteen equivalent ZrZr8V4 cuboctahedra, edges with six equivalent VZr12 cuboctahedra, edges with twelve equivalent ZrZr8V4 cuboctahedra, faces with four equivalent VZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8V4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.05–3.29 Å. There are two shorter (3.03 Å) and two longer (3.17 Å) Zr–V bond lengths. V is bonded to twelve equivalent Zr atoms to form VZr12 cuboctahedra that share corners with six equivalent VZr12 cuboctahedra, corners with twelve equivalent ZrZr8V4 cuboctahedra, edges with eighteen equivalent ZrZr8V4 cuboctahedra, faces with eight equivalent VZr12 cuboctahedra, and faces with twelve equivalent ZrZr8V4 cuboctahedra.