Fe3Ni3B2 is Cementite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one B(2) and two equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one B(1) and two equivalent B(2) atoms. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one B(1) and two equivalent B(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one B(2) and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to two equivalent B(1) atoms. In the third Ni site, Ni(3) is bonded in a 2-coordinate geometry to two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to one Fe(2), one Fe(3), two equivalent Fe(1), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the second B site, B(2) is bonded in a 8-coordinate geometry to one Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Ni(1), and two equivalent Ni(3) atoms.
Fe3Ni3B2 is Cementite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one B(2) and two equivalent B(1) atoms. The Fe(1)-B(2) bond length is 2.24 Å. There is one shorter (2.09 Å) and one longer (2.10 Å) Fe(1)-B(1) bond length. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one B(1) and two equivalent B(2) atoms. The Fe(2)-B(1) bond length is 2.24 Å. There is one shorter (2.06 Å) and one longer (2.10 Å) Fe(2)-B(2) bond length. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one B(1) and two equivalent B(2) atoms. The Fe(3)-B(1) bond length is 2.29 Å. Both Fe(3)-B(2) bond lengths are 2.08 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one B(2) and two equivalent B(1) atoms. The Ni(1)-B(2) bond length is 2.30 Å. There is one shorter (2.05 Å) and one longer (2.07 Å) Ni(1)-B(1) bond length. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to two equivalent B(1) atoms. Both Ni(2)-B(1) bond lengths are 2.04 Å. In the third Ni site, Ni(3) is bonded in a 2-coordinate geometry to two equivalent B(2) atoms. There is one shorter (2.02 Å) and one longer (2.03 Å) Ni(3)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to one Fe(2), one Fe(3), two equivalent Fe(1), two equivalent Ni(1), and two equivalent Ni(2) atoms. In the second B site, B(2) is bonded in a 8-coordinate geometry to one Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Ni(1), and two equivalent Ni(3) atoms.