Materials Data on YNi4B by Materials Project

Abstract

YNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Y–Ni bond lengths are 2.88 Å. All Y–B bond lengths are 2.87 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Y–Ni bond lengths are 2.87 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and nine Ni atoms. There are six shorter (2.49 Å) and three longer (2.87 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Y, 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 Y and six equivalent Ni atoms.