Materials Data on TmAl3Ni2 by Materials Project

Abstract

TmNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Tm–Ni bond lengths are 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Tm–Ni bond lengths are 3.09 Å. There are six shorter (3.16 Å) and six longer (3.26 Å) Tm–Al bond lengths. Ni is bonded in a 9-coordinate geometry to three Tm and six Al atoms. There are four shorter (2.45 Å) and two longer (2.47 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Ni atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Tm and four equivalent Ni atoms.