Materials Data on Ho6Mn4Al43 by Materials Project
Ho6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Mn, and fifteen Al atoms. The Ho–Ho bond length is 3.41 Å. The Ho–Mn bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.04–3.42 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.80 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.53–2.65 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.95 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Mn, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.81 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.75 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra.