Materials Data on TbAl3Ni2 by Materials Project

Abstract

TbNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Tb–Ni bond lengths are 3.13 Å. There are six shorter (3.20 Å) and six longer (3.31 Å) Tb–Al bond lengths. In the second Tb site, Tb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Tb–Ni bond lengths are 2.85 Å. Ni is bonded in a 9-coordinate geometry to three Tb and six Al atoms. There are four shorter (2.49 Å) and two longer (2.51 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tb and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing AlTb4Ni4 cuboctahedra. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb and four equivalent Ni atoms.