Materials Data on NbFeB by Materials Project

Abstract

FeNbB crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb is bonded in a 11-coordinate geometry to six equivalent Fe and five B atoms. There are two shorter (2.65 Å) and four longer (2.68 Å) Nb–Fe bond lengths. There are four shorter (2.43 Å) and one longer (2.47 Å) Nb–B bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Nb and four B atoms. There are two shorter (2.16 Å) and two longer (2.34 Å) Fe–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Fe atoms. In the second B site, B is bonded in a 9-coordinate geometry to six equivalent Nb and three equivalent Fe atoms.