Materials Data on Mg3TiNi2 by Materials Project

Abstract

Mg3TiNi2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded in a 2-coordinate geometry to eight equivalent Mg, two equivalent Ti, and four equivalent Ni atoms. There are four shorter (3.06 Å) and four longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.95 Å. There are two shorter (2.80 Å) and two longer (2.95 Å) Mg–Ni bond lengths. Ti is bonded to six equivalent Mg and six equivalent Ni atoms to form distorted face-sharing TiMg6Ni6 cuboctahedra. All Ti–Ni bond lengths are 2.50 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Mg, three equivalent Ti, and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.65 Å.