Materials Data on NbFeB by Materials Project
FeNbB crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb is bonded to six equivalent Fe and six B atoms to form a mixture of edge and face-sharing NbFe6B6 cuboctahedra. All Nb–Fe bond lengths are 2.59 Å. All Nb–B bond lengths are 2.59 Å. Fe is bonded in a distorted trigonal planar geometry to six equivalent Nb and three B atoms. All Fe–B bond lengths are 2.13 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to six equivalent Nb and three equivalent Fe atoms. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Nb and three equivalent Fe atoms.
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