Materials Data on ThUAl6 by Materials Project

Abstract

UThAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to twelve Al atoms to form distorted UAl12 cuboctahedra that share corners with six equivalent UAl12 cuboctahedra, faces with two equivalent UAl12 cuboctahedra, and faces with six equivalent ThAl12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.19 Å) U–Al bond lengths. Th is bonded to twelve Al atoms to form distorted ThAl12 cuboctahedra that share corners with six equivalent ThAl12 cuboctahedra, faces with two equivalent ThAl12 cuboctahedra, and faces with six equivalent UAl12 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.19 Å) Th–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, two equivalent Th, and six Al atoms. There are four shorter (2.81 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, two equivalent Th, and six Al atoms. Both Al–Al bond lengths are 2.75 Å.