Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 16-coordinate geometry to four equivalent B(2), four equivalent B(4), and eight equivalent B(6) atoms. In the second Na site, Na(2) is bonded in a 24-coordinate geometry to eight equivalent B(3) and sixteen equivalent B(6) atoms. Th(1) is bonded in a 24-coordinate geometry to eight equivalent B(1) and sixteen equivalent B(5) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(1), and four equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Na(1), one B(4), and four equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Na(2), one B(3), and four equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to four equivalent Na(1), one B(2), and four equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to two equivalent Th(1), one B(1), one B(4), and three equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(2), one B(3), and three equivalent B(6) atoms.
Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 16-coordinate geometry to four equivalent B(2), four equivalent B(4), and eight equivalent B(6) atoms. All Na(1)-B(2) bond lengths are 2.98 Å. All Na(1)-B(4) bond lengths are 3.14 Å. All Na(1)-B(6) bond lengths are 2.85 Å. In the second Na site, Na(2) is bonded in a 24-coordinate geometry to eight equivalent B(3) and sixteen equivalent B(6) atoms. All Na(2)-B(3) bond lengths are 3.04 Å. All Na(2)-B(6) bond lengths are 3.04 Å. Th(1) is bonded in a 24-coordinate geometry to eight equivalent B(1) and sixteen equivalent B(5) atoms. All Th(1)-B(1) bond lengths are 3.04 Å. All Th(1)-B(5) bond lengths are 3.03 Å. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(1), and four equivalent B(5) atoms. The B(1)-B(1) bond length is 1.64 Å. All B(1)-B(5) bond lengths are 1.75 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Na(1), one B(4), and four equivalent B(6) atoms. The B(2)-B(4) bond length is 1.66 Å. All B(2)-B(6) bond lengths are 1.76 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Na(2), one B(3), and four equivalent B(6) atoms. The B(3)-B(3) bond length is 1.64 Å. All B(3)-B(6) bond lengths are 1.77 Å. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to four equivalent Na(1), one B(2), and four equivalent B(5) atoms. All B(4)-B(5) bond lengths are 1.77 Å. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to two equivalent Th(1), one B(1), one B(4), and three equivalent B(5) atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) B(5)-B(5) bond lengths. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(2), one B(3), and three equivalent B(6) atoms. There is one shorter (1.64 Å) and two longer (1.77 Å) B(6)-B(6) bond lengths.