Materials Data on Tm2NiAs2 by Materials Project

Abstract

Tm2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to three equivalent Ni and six As atoms. All Tm–Ni bond lengths are 3.10 Å. There are three shorter (2.88 Å) and three longer (2.95 Å) Tm–As bond lengths. In the second Tm site, Tm is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Tm–Ni bond lengths are 2.87 Å. There are three shorter (2.85 Å) and three longer (3.02 Å) Tm–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Tm and three equivalent As atoms. All Ni–As bond lengths are 2.37 Å. There are two inequivalent As sites. In the first As site, As is bonded to six Tm atoms to form edge-sharing AsTm6 octahedra. In the second As site, As is bonded in a 9-coordinate geometry to six Tm and three equivalent Ni atoms.