Fe3Co3B2 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 2-coordinate geometry to one B(2) and two equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to three equivalent B(1) atoms. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to three equivalent B(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one B(2) and two equivalent B(1) atoms. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to one B(1) and two equivalent B(2) atoms. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to one B(1) and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), three equivalent Fe(2), one Co(2), one Co(3), and two equivalent Co(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Fe(1), three equivalent Fe(3), one Co(1), two equivalent Co(2), and two equivalent Co(3) atoms.
Fe3Co3B2 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 2-coordinate geometry to one B(2) and two equivalent B(1) atoms. The Fe(1)-B(2) bond length is 2.28 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Fe(1)-B(1) bond length. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to three equivalent B(1) atoms. There are a spread of Fe(2)-B(1) bond distances ranging from 2.11-2.55 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to three equivalent B(2) atoms. There are a spread of Fe(3)-B(2) bond distances ranging from 2.11-2.55 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 2-coordinate geometry to one B(2) and two equivalent B(1) atoms. The Co(1)-B(2) bond length is 2.30 Å. There is one shorter (2.04 Å) and one longer (2.06 Å) Co(1)-B(1) bond length. In the second Co site, Co(2) is bonded in a 2-coordinate geometry to one B(1) and two equivalent B(2) atoms. The Co(2)-B(1) bond length is 2.29 Å. There is one shorter (2.04 Å) and one longer (2.06 Å) Co(2)-B(2) bond length. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to one B(1) and two equivalent B(2) atoms. The Co(3)-B(1) bond length is 2.29 Å. There is one shorter (2.04 Å) and one longer (2.07 Å) Co(3)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), three equivalent Fe(2), one Co(2), one Co(3), and two equivalent Co(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Fe(1), three equivalent Fe(3), one Co(1), two equivalent Co(2), and two equivalent Co(3) atoms.