Materials Data on MgNi by Materials Project

Abstract

MgNi crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six equivalent Mg and six equivalent Ni atoms. All Mg–Mg bond lengths are 2.94 Å. All Mg–Ni bond lengths are 2.48 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine equivalent Ni atoms. There are one shorter (2.89 Å) and three longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.88–2.96 Å. Ni is bonded to eight Mg and four equivalent Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiMg8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.