Fe3B is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. Fe(1) is bonded in a bent 120 degrees geometry to two equivalent B(1) atoms. B(1) is bonded to six equivalent Fe(1) atoms to form corner-sharing BFe6 octahedra. The corner-sharing octahedral tilt angles are 55°.
Fe3B is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. Fe(1) is bonded in a bent 120 degrees geometry to two equivalent B(1) atoms. Both Fe(1)-B(1) bond lengths are 1.97 Å. B(1) is bonded to six equivalent Fe(1) atoms to form corner-sharing BFe6 octahedra. The corner-sharing octahedral tilt angles are 55°.