Materials Data on CaMgNi4 by Materials Project

Abstract

MgCaNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All Ca–Mg bond lengths are 3.03 Å. All Ca–Ni bond lengths are 2.90 Å. Mg is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Ni atoms. All Mg–Ni bond lengths are 2.90 Å. Ni is bonded to three equivalent Ca, three equivalent Mg, and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiCa3Mg3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.49 Å) Ni–Ni bond lengths.