Materials Data on TmNi4B by Materials Project

Abstract

TmNi4B 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 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tm–Ni bond lengths are 2.86 Å. All Tm–B bond lengths are 2.85 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Tm–Ni bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Tm, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.47 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.