Materials Data on Th3Ta by Materials Project

Abstract

Th3Ta 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 Ta atoms to form distorted ThTh8Ta4 cuboctahedra that share corners with four equivalent TaTh12 cuboctahedra, corners with fourteen equivalent ThTh8Ta4 cuboctahedra, edges with six equivalent TaTh12 cuboctahedra, edges with twelve equivalent ThTh8Ta4 cuboctahedra, faces with four equivalent TaTh12 cuboctahedra, and faces with sixteen equivalent ThTh8Ta4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.18–3.57 Å. There are two shorter (3.38 Å) and two longer (3.42 Å) Th–Ta bond lengths. Ta is bonded to twelve equivalent Th atoms to form TaTh12 cuboctahedra that share corners with six equivalent TaTh12 cuboctahedra, corners with twelve equivalent ThTh8Ta4 cuboctahedra, edges with eighteen equivalent ThTh8Ta4 cuboctahedra, faces with eight equivalent TaTh12 cuboctahedra, and faces with twelve equivalent ThTh8Ta4 cuboctahedra.