ThMoB4 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 18-coordinate geometry to four equivalent Mo(1), two equivalent B(1), four equivalent B(2), and eight equivalent B(3) atoms. Mo(1) is bonded in a 15-coordinate geometry to four equivalent Th(1), one Mo(1), two equivalent B(2), four equivalent B(1), and four equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Mo(1), one B(1), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Mo(1), one B(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Mo(1), one B(1), one B(2), and one B(3) atom.
ThMoB4 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 18-coordinate geometry to four equivalent Mo(1), two equivalent B(1), four equivalent B(2), and eight equivalent B(3) atoms. There are two shorter (3.12 Å) and two longer (3.17 Å) Th(1)-Mo(1) bond lengths. Both Th(1)-B(1) bond lengths are 2.78 Å. All Th(1)-B(2) bond lengths are 2.86 Å. There are four shorter (2.85 Å) and four longer (2.88 Å) Th(1)-B(3) bond lengths. Mo(1) is bonded in a 15-coordinate geometry to four equivalent Th(1), one Mo(1), two equivalent B(2), four equivalent B(1), and four equivalent B(3) atoms. The Mo(1)-Mo(1) bond length is 2.56 Å. Both Mo(1)-B(2) bond lengths are 2.42 Å. All Mo(1)-B(1) bond lengths are 2.44 Å. All Mo(1)-B(3) bond lengths are 2.44 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Mo(1), one B(1), and two equivalent B(3) atoms. The B(1)-B(1) bond length is 1.73 Å. Both B(1)-B(3) bond lengths are 1.77 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Mo(1), one B(2), and two equivalent B(3) atoms. The B(2)-B(2) bond length is 1.94 Å. Both B(2)-B(3) bond lengths are 1.87 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Th(1), two equivalent Mo(1), one B(1), one B(2), and one B(3) atom. The B(3)-B(3) bond length is 1.87 Å.