Materials Data on Mg6NiMo by Materials Project
Mg6MoNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Mo, and one Ni atom. Both Mg–Mg bond lengths are 2.94 Å. Both Mg–Mo bond lengths are 2.95 Å. The Mg–Ni bond length is 2.73 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Mg and two equivalent Ni atoms. All Mg–Mg bond lengths are 2.97 Å. Both Mg–Ni bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mo, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.10 Å. There are one shorter (2.89 Å) and one longer (3.24 Å) Mg–Mo bond lengths. Both Mg–Ni bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to four equivalent Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.94 Å. Mo is bonded to ten Mg and two equivalent Ni atoms to form a mixture of face and corner-sharing MoMg10Ni2 cuboctahedra. Both Mo–Ni bond lengths are 2.67 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Mo atoms.