Fe2NiB crystallizes in the tetragonal I-4 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and four equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to five equivalent Ni(1) and two equivalent B(1) atoms. Ni(1) is bonded in a 13-coordinate geometry to three equivalent Fe(1), five equivalent Fe(2), two equivalent Ni(1), and three equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(2), four equivalent Fe(1), and three equivalent Ni(1) atoms.
Fe2NiB crystallizes in the tetragonal I-4 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent Ni(1) and four equivalent B(1) atoms. There are a spread of Fe(1)-Ni(1) bond distances ranging from 2.42-2.49 Å. There are a spread of Fe(1)-B(1) bond distances ranging from 2.15-2.19 Å. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to five equivalent Ni(1) and two equivalent B(1) atoms. There are a spread of Fe(2)-Ni(1) bond distances ranging from 2.40-2.68 Å. There is one shorter (2.14 Å) and one longer (2.19 Å) Fe(2)-B(1) bond length. Ni(1) is bonded in a 13-coordinate geometry to three equivalent Fe(1), five equivalent Fe(2), two equivalent Ni(1), and three equivalent B(1) atoms. Both Ni(1)-Ni(1) bond lengths are 2.50 Å. There are a spread of Ni(1)-B(1) bond distances ranging from 2.09-2.37 Å. B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(2), four equivalent Fe(1), and three equivalent Ni(1) atoms.