Materials Data on MgCo2 by Materials Project

Abstract

MgCo2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Mg–Co bond distances ranging from 2.81–2.83 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mg and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoMg6Co6 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the second Co site, Co is bonded to six equivalent Mg and six Co atoms to form a mixture of corner, edge, and face-sharing CoMg6Co6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.47 Å) Co–Co bond lengths.