Materials Data on Yb3Ni13B2 by Materials Project

Abstract

Yb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Yb–Ni bond lengths are 2.83 Å. All Yb–B bond lengths are 2.83 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Yb–Ni bond distances ranging from 2.83–3.23 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to four Yb, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.45 Å. Both Ni–B bond lengths are 2.00 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Yb and six Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four equivalent Yb and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiYb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ni atoms.