Materials Data on Tb9Mg5Ni4 by Materials Project

Abstract

Mg5Tb9Ni4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.11 Å. There are four shorter (3.32 Å) and four longer (3.43 Å) Mg–Tb bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. All Mg–Tb bond lengths are 3.28 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.76 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.92 Å. In the third Tb site, Tb is bonded in a square co-planar geometry to four equivalent Ni atoms. All Tb–Ni bond lengths are 2.94 Å. Ni is bonded in a 7-coordinate geometry to seven Tb atoms.