Materials Data on NdNi4B by Materials Project

Abstract

NdNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Nd–Ni bond lengths are 2.91 Å. All Nd–B bond lengths are 2.92 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Nd–Ni bond lengths are 2.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Ni atoms.