Materials Data on Th2Al4Si2Au3 by Materials Project

Abstract

Th2Au3Al4Si2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to four equivalent Au, four Al, and six equivalent Si atoms. All Th–Au bond lengths are 3.32 Å. There are two shorter (3.48 Å) and two longer (3.49 Å) Th–Al bond lengths. There are two shorter (3.11 Å) and four longer (3.25 Å) Th–Si bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Th, four Al, and one Si atom. There are two shorter (2.57 Å) and two longer (2.59 Å) Au–Al bond lengths. The Au–Si bond length is 2.46 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.61 Å) and four longer (2.63 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Th and four Au atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. In the second Al site, Al is bonded to two equivalent Th and four Au atoms to form a mixture of corner, edge, and face-sharing AlTh2Au4 tetrahedra. Si is bonded in a distorted single-bond geometry to six equivalent Th and one Au atom.