Materials Data on Tm6Mn4Al43 by Materials Project

Abstract

Tm6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Mn, and fifteen Al atoms. The Tm–Tm bond length is 3.38 Å. The Tm–Mn bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.40 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 (2.64 Å) and six longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.94 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one Mn, and seven Al atoms. There are one shorter (2.73 Å) and two longer (2.80 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 Tm and nine Al atoms to form a mixture of face and corner-sharing AlTm3Al9 cuboctahedra.