Materials Data on Nb2FeCo3 by Materials Project

Abstract

Co3FeNb2 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, three equivalent Fe, and nine equivalent Co atoms. There are one shorter (2.86 Å) and three longer (2.94 Å) Nb–Nb bond lengths. All Nb–Fe bond lengths are 2.82 Å. There are three shorter (2.77 Å) and six longer (2.79 Å) Nb–Co bond lengths. Fe is bonded to six equivalent Nb and six equivalent Co atoms to form FeNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb6Fe2Co4 cuboctahedra, edges with six equivalent FeNb6Co6 cuboctahedra, faces with two equivalent FeNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb6Fe2Co4 cuboctahedra. All Fe–Co bond lengths are 2.38 Å. Co is bonded to six equivalent Nb, two equivalent Fe, and four equivalent Co atoms to form CoNb6Fe2Co4 cuboctahedra that share corners with four equivalent FeNb6Co6 cuboctahedra, corners with fourteen equivalent CoNb6Fe2Co4 cuboctahedra, edges with six equivalent CoNb6Fe2Co4 cuboctahedra, faces with six equivalent FeNb6Co6 cuboctahedra, and faces with twelve equivalent CoNb6Fe2Co4 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Co–Co bond lengths.