UFeB4 crystallizes in the orthorhombic Pbam space group. U(1) is bonded in a 14-coordinate geometry to two equivalent B(3), four equivalent B(1), four equivalent B(2), and four equivalent B(4) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(4), and four equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Fe(1), one B(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Fe(1), one B(1), one B(2), and one B(3) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent U(1), four equivalent Fe(1), one B(2), one B(3), and one B(4) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Fe(1), one B(3), and two equivalent B(1) atoms.
UFeB4 crystallizes in the orthorhombic Pbam space group. U(1) is bonded in a 14-coordinate geometry to two equivalent B(3), four equivalent B(1), four equivalent B(2), and four equivalent B(4) atoms. Both U(1)-B(3) bond lengths are 2.57 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) U(1)-B(1) bond lengths. There are two shorter (2.64 Å) and two longer (2.69 Å) U(1)-B(2) bond lengths. There are two shorter (2.62 Å) and two longer (2.69 Å) U(1)-B(4) bond lengths. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(4), and four equivalent B(3) atoms. Both Fe(1)-B(1) bond lengths are 2.20 Å. Both Fe(1)-B(2) bond lengths are 2.25 Å. Both Fe(1)-B(4) bond lengths are 2.25 Å. All Fe(1)-B(3) bond lengths are 2.28 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Fe(1), one B(2), and two equivalent B(4) atoms. The B(1)-B(2) bond length is 1.80 Å. There is one shorter (1.79 Å) and one longer (1.81 Å) B(1)-B(4) bond length. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Fe(1), one B(1), one B(2), and one B(3) atom. The B(2)-B(2) bond length is 1.77 Å. The B(2)-B(3) bond length is 1.73 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent U(1), four equivalent Fe(1), one B(2), one B(3), and one B(4) atom. The B(3)-B(3) bond length is 1.69 Å. The B(3)-B(4) bond length is 1.74 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent U(1), two equivalent Fe(1), one B(3), and two equivalent B(1) atoms.