Materials Data on Mg14CoNi by Materials Project

Abstract

Mg14CoNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.27 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.28 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Co and one Ni atom. The Mg–Co bond length is 2.72 Å. The Mg–Ni bond length is 2.72 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.35 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg, one Co, and one Ni atom. The Mg–Co bond length is 2.72 Å. The Mg–Ni bond length is 2.73 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Co atom. The Mg–Co bond length is 2.88 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Ni atom. The Mg–Ni bond length is 2.88 Å. Co is bonded in a 12-coordinate geometry to eight Mg atoms. Ni is bonded in a 8-coordinate geometry to eight Mg atoms.