Materials Data on MgNi2 by Materials Project

Abstract

MgNi2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. All Mg–Ni bond lengths are 2.81 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. All Mg–Ni bond lengths are 2.81 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mg and six Ni atoms to form a mixture of edge, face, and corner-sharing NiMg6Ni6 cuboctahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Mg and six Ni atoms to form a mixture of edge, face, and corner-sharing NiMg6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Mg and six Ni atoms to form a mixture of edge, face, and corner-sharing NiMg6Ni6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Ni–Ni bond lengths.