Materials Data on ThMnAl by Materials Project

Abstract

ThMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Th, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.29 Å) and two longer (3.47 Å) Th–Th bond lengths. There are two shorter (3.12 Å) and four longer (3.28 Å) Th–Mn bond lengths. There are four shorter (3.24 Å) and two longer (3.26 Å) Th–Al bond lengths. Mn is bonded to six equivalent Th, two equivalent Mn, and four equivalent Al atoms to form MnTh6Mn2Al4 cuboctahedra that share corners with eight equivalent AlTh6Mn4Al2 cuboctahedra, corners with ten equivalent MnTh6Mn2Al4 cuboctahedra, edges with six equivalent MnTh6Mn2Al4 cuboctahedra, faces with six equivalent MnTh6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlTh6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.79 Å. All Mn–Al bond lengths are 2.75 Å. Al is bonded to six equivalent Th, four equivalent Mn, and two equivalent Al atoms to form AlTh6Mn4Al2 cuboctahedra that share corners with eight equivalent MnTh6Mn2Al4 cuboctahedra, corners with ten equivalent AlTh6Mn4Al2 cuboctahedra, edges with six equivalent AlTh6Mn4Al2 cuboctahedra, faces with six equivalent AlTh6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnTh6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.79 Å.