Materials Data on Th3Nb by Materials Project

Abstract

Th3Nb 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 Nb atoms to form distorted ThTh8Nb4 cuboctahedra that share corners with four equivalent NbTh12 cuboctahedra, corners with fourteen equivalent ThTh8Nb4 cuboctahedra, edges with six equivalent NbTh12 cuboctahedra, edges with twelve equivalent ThTh8Nb4 cuboctahedra, faces with four equivalent NbTh12 cuboctahedra, and faces with sixteen equivalent ThTh8Nb4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.19–3.56 Å. There are two shorter (3.37 Å) and two longer (3.45 Å) Th–Nb bond lengths. Nb is bonded to twelve equivalent Th atoms to form NbTh12 cuboctahedra that share corners with six equivalent NbTh12 cuboctahedra, corners with twelve equivalent ThTh8Nb4 cuboctahedra, edges with eighteen equivalent ThTh8Nb4 cuboctahedra, faces with eight equivalent NbTh12 cuboctahedra, and faces with twelve equivalent ThTh8Nb4 cuboctahedra.