Materials Data on GdHoAl6 by Materials Project

Abstract

HoGdAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, corners with twelve equivalent AlGd2Ho2Al8 cuboctahedra, edges with six equivalent AlGd2Ho2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with six equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.10 Å) Ho–Al bond lengths. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with twelve equivalent GdAl12 cuboctahedra, edges with twelve equivalent AlGd2Ho2Al8 cuboctahedra, faces with six equivalent HoAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Ho, two equivalent Gd, and eight Al atoms to form distorted AlGd2Ho2Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with fourteen equivalent AlGd2Ho2Al8 cuboctahedra, edges with two equivalent HoAl12 cuboctahedra, edges with four equivalent GdAl12 cuboctahedra, edges with four equivalent AlGd2Ho2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.06 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.73 Å.