Materials Data on ThMn3Al2 by Materials Project

Abstract

ThMn3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Mn and eight equivalent Al atoms. There are a spread of Th–Mn bond distances ranging from 3.02–3.44 Å. All Th–Al bond lengths are 3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Th, three Mn, and four equivalent Al atoms. There are two shorter (2.49 Å) and one longer (2.67 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Th, four equivalent Mn, and four equivalent Al atoms. All Mn–Al bond lengths are 2.57 Å. Al is bonded to four equivalent Th, six Mn, and two equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlTh4Mn6Al2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å.