MoFe2B4 crystallizes in the orthorhombic Immm space group. Mo(1) is bonded in a 12-coordinate geometry to four equivalent B(2) and eight equivalent B(1) atoms. Fe(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five 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 four equivalent Mo(1), two equivalent Fe(1), one B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to two equivalent Mo(1), five equivalent Fe(1), and two equivalent B(1) atoms.
MoFe2B4 crystallizes in the orthorhombic Immm space group. Mo(1) is bonded in a 12-coordinate geometry to four equivalent B(2) and eight equivalent B(1) atoms. All Mo(1)-B(2) bond lengths are 2.47 Å. All Mo(1)-B(1) bond lengths are 2.35 Å. Fe(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent B(2) atoms. Both Fe(1)-B(1) bond lengths are 2.08 Å. There is one shorter (2.06 Å) and four longer (2.19 Å) Fe(1)-B(2) bond lengths. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Mo(1), two equivalent Fe(1), one B(1), and two equivalent B(2) atoms. The B(1)-B(1) bond length is 1.87 Å. Both B(1)-B(2) bond lengths are 1.79 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to two equivalent Mo(1), five equivalent Fe(1), and two equivalent B(1) atoms.