CeFeB4 crystallizes in the orthorhombic Pbam space group. Ce(1) is bonded in a 14-coordinate geometry to two equivalent B(1), four equivalent B(2), four equivalent B(3), and four equivalent B(4) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(2), two equivalent B(3), two equivalent B(4), and four equivalent B(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), four equivalent Fe(1), one B(1), one B(2), and one B(3) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(1), one B(2), and one B(4) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(1), and two equivalent B(4) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(2), and two equivalent B(3) atoms.
CeFeB4 crystallizes in the orthorhombic Pbam space group. Ce(1) is bonded in a 14-coordinate geometry to two equivalent B(1), four equivalent B(2), four equivalent B(3), and four equivalent B(4) atoms. Both Ce(1)-B(1) bond lengths are 2.63 Å. There are two shorter (2.71 Å) and two longer (2.73 Å) Ce(1)-B(2) bond lengths. There are two shorter (2.70 Å) and two longer (2.74 Å) Ce(1)-B(3) bond lengths. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce(1)-B(4) bond lengths. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(2), two equivalent B(3), two equivalent B(4), and four equivalent B(1) atoms. Both Fe(1)-B(2) bond lengths are 2.28 Å. Both Fe(1)-B(3) bond lengths are 2.28 Å. Both Fe(1)-B(4) bond lengths are 2.22 Å. There are two shorter (2.32 Å) and two longer (2.33 Å) Fe(1)-B(1) bond lengths. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), four equivalent Fe(1), one B(1), one B(2), and one B(3) atom. The B(1)-B(1) bond length is 1.67 Å. The B(1)-B(2) bond length is 1.73 Å. The B(1)-B(3) bond length is 1.73 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(1), one B(2), and one B(4) atom. The B(2)-B(2) bond length is 1.86 Å. The B(2)-B(4) bond length is 1.79 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(1), and two equivalent B(4) atoms. There is one shorter (1.80 Å) and one longer (1.88 Å) B(3)-B(4) bond length. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(2), and two equivalent B(3) atoms.