Materials Data on Th3W by Materials Project

Abstract

Th3W is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent W atoms to form distorted ThTh8W4 cuboctahedra that share corners with twelve equivalent ThTh8W4 cuboctahedra, edges with eight equivalent ThTh8W4 cuboctahedra, edges with eight equivalent WTh12 cuboctahedra, faces with four equivalent WTh12 cuboctahedra, and faces with ten equivalent ThTh8W4 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.43 Å) Th–Th bond lengths. All Th–W bond lengths are 3.43 Å. In the second Th site, Th is bonded in a square co-planar geometry to eight equivalent Th and four equivalent W atoms. All Th–W bond lengths are 3.27 Å. W is bonded to twelve Th atoms to form WTh12 cuboctahedra that share corners with four equivalent WTh12 cuboctahedra, edges with eight equivalent WTh12 cuboctahedra, edges with sixteen equivalent ThTh8W4 cuboctahedra, faces with four equivalent WTh12 cuboctahedra, and faces with eight equivalent ThTh8W4 cuboctahedra.