Materials Data on Tb2NiAs2 by Materials Project

Abstract

Tb2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Tb–Ni bond lengths are 2.94 Å. There are three shorter (2.89 Å) and three longer (3.06 Å) Tb–As bond lengths. In the second Tb site, Tb is bonded in a 6-coordinate geometry to three equivalent Ni and six As atoms. All Tb–Ni bond lengths are 3.16 Å. There are three shorter (2.93 Å) and three longer (3.02 Å) Tb–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Tb and three equivalent As atoms. All Ni–As bond lengths are 2.39 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Tb and three equivalent Ni atoms. In the second As site, As is bonded to six Tb atoms to form edge-sharing AsTb6 octahedra.