Materials Data on MgNb2 by Materials Project

Abstract

MgNb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Nb atoms to form distorted MgMg6Nb6 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with twelve equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with twelve equivalent NbMg3Nb9 cuboctahedra, faces with six equivalent MgMg6Nb6 cuboctahedra, and faces with fourteen equivalent NbMg3Nb9 cuboctahedra. There are two shorter (2.77 Å) and four longer (3.05 Å) Mg–Mg bond lengths. There are two shorter (3.05 Å) and four longer (3.12 Å) Mg–Nb bond lengths. Nb is bonded to three equivalent Mg and nine equivalent Nb atoms to form distorted NbMg3Nb9 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with nine equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with fifteen equivalent NbMg3Nb9 cuboctahedra, faces with seven equivalent MgMg6Nb6 cuboctahedra, and faces with twelve equivalent NbMg3Nb9 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.77–3.22 Å.