Materials Data on ThAlCo by Materials Project

Abstract

ThCoAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Co and six equivalent Al atoms. There are four shorter (2.91 Å) and one longer (2.95 Å) Th–Co bond lengths. There are two shorter (3.19 Å) and four longer (3.25 Å) Th–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Co–Al bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Co–Al bond lengths are 2.79 Å. Al is bonded to six equivalent Th, four Co, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing AlTh6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å.