FeNbB crystallizes in the hexagonal P-6m2 space group. Nb(1) is bonded to six equivalent Fe(1) and six equivalent B(1) atoms to form a mixture of face and edge-sharing NbFe6B6 cuboctahedra. Fe(1) is bonded in a distorted trigonal planar geometry to six equivalent Nb(1) and three equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to six equivalent Nb(1) and three equivalent Fe(1) atoms.
FeNbB crystallizes in the hexagonal P-6m2 space group. Nb(1) is bonded to six equivalent Fe(1) and six equivalent B(1) atoms to form a mixture of face and edge-sharing NbFe6B6 cuboctahedra. All Nb(1)-Fe(1) bond lengths are 2.59 Å. All Nb(1)-B(1) bond lengths are 2.59 Å. Fe(1) is bonded in a distorted trigonal planar geometry to six equivalent Nb(1) and three equivalent B(1) atoms. All Fe(1)-B(1) bond lengths are 2.13 Å. B(1) is bonded in a 9-coordinate geometry to six equivalent Nb(1) and three equivalent Fe(1) atoms.