Materials Data on GdNi4B by Materials Project

Abstract

GdNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. There are four shorter (2.89 Å) and two longer (2.90 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are eight shorter (2.89 Å) and four longer (2.90 Å) Gd–Ni bond lengths. There are two shorter (2.88 Å) and four longer (2.90 Å) Gd–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.90 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six Ni atoms.