Materials Data on Tb3Ni13B2 by Materials Project

Abstract

Tb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tb–Ni bond lengths are 2.87 Å. All Tb–B bond lengths are 2.85 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiTb4Ni8 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. All Ni–Ni bond lengths are 2.48 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Tb, 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 Tb and six equivalent Ni atoms.