Materials Data on Th3V by Materials Project

Abstract

Th3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent V atoms to form distorted ThTh8V4 cuboctahedra that share corners with four equivalent VTh12 cuboctahedra, corners with fourteen equivalent ThTh8V4 cuboctahedra, edges with six equivalent VTh12 cuboctahedra, edges with twelve equivalent ThTh8V4 cuboctahedra, faces with four equivalent VTh12 cuboctahedra, and faces with sixteen equivalent ThTh8V4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.23–3.66 Å. There are two shorter (3.32 Å) and two longer (3.44 Å) Th–V bond lengths. V is bonded to twelve equivalent Th atoms to form VTh12 cuboctahedra that share corners with six equivalent VTh12 cuboctahedra, corners with twelve equivalent ThTh8V4 cuboctahedra, edges with eighteen equivalent ThTh8V4 cuboctahedra, faces with eight equivalent VTh12 cuboctahedra, and faces with twelve equivalent ThTh8V4 cuboctahedra.