Materials Data on Mg6FeMo by Materials Project

Abstract

Mg6MoFe 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 to eight Mg, two equivalent Mo, and two equivalent Fe atoms to form distorted MgMg8Fe2Mo2 cuboctahedra that share corners with four equivalent MoMg10Fe2 cuboctahedra, corners with four equivalent FeMg10Mo2 cuboctahedra, corners with ten equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MoMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.01 Å. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Mo bond lengths. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Mo, and two equivalent Fe atoms. Both Mg–Mo bond lengths are 2.95 Å. Both Mg–Fe bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Fe atoms. Both Mg–Fe bond lengths are 2.92 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four equivalent Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. Mo is bonded to ten Mg and two equivalent Fe atoms to form MoMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Mo2 cuboctahedra, corners with six equivalent MoMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent FeMg10Mo2 cuboctahedra, edges with four equivalent MgMg8Fe2Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra. Both Mo–Fe bond lengths are 2.96 Å. Fe is bonded to ten Mg and two equivalent Mo atoms to form FeMg10Mo2 cuboctahedra that share corners with four equivalent MoMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Mo2 cuboctahedra, corners with eight equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MoMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Fe2Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra.