Materials Data on YMg6Ni by Materials Project

Abstract

Mg6YNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two equivalent Ni atoms. The Mg–Mg bond length is 3.09 Å. Both Mg–Ni bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Y atoms. There are two shorter (3.02 Å) and four longer (3.07 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Ni atom. The Mg–Ni bond length is 2.90 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Ni atoms. Both Mg–Ni bond lengths are 3.11 Å. Y is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Ni atoms. Both Y–Ni bond lengths are 2.99 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Y atoms.