Materials Data on CeNi4B by Materials Project

Abstract

CeNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. There are four shorter (2.88 Å) and two longer (2.89 Å) Ce–Ni bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are four shorter (2.89 Å) and eight longer (2.90 Å) Ce–Ni bond lengths. There are four shorter (2.88 Å) and two longer (2.89 Å) Ce–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 Ce and nine Ni atoms. There are six shorter (2.51 Å) and three longer (2.88 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ce, 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 Ce and six Ni atoms.