TiTa3B4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ti(1) is bonded in a 7-coordinate geometry to one B(1), two equivalent B(2), and four equivalent B(3) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(4) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to one B(3), two equivalent B(4), and four equivalent B(1) atoms. In the third Ta site, Ta(3) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ta(1), four equivalent Ta(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), one Ta(1), four equivalent Ta(3), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ti(1), one Ta(2), two equivalent Ta(3), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Ta(3), two equivalent Ta(2), four equivalent Ta(1), and two equivalent B(1) atoms.
TiTa3B4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ti(1) is bonded in a 7-coordinate geometry to one B(1), two equivalent B(2), and four equivalent B(3) atoms. The Ti(1)-B(1) bond length is 2.54 Å. Both Ti(1)-B(2) bond lengths are 2.38 Å. All Ti(1)-B(3) bond lengths are 2.38 Å. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(4) atoms. The Ta(1)-B(2) bond length is 2.60 Å. Both Ta(1)-B(1) bond lengths are 2.43 Å. All Ta(1)-B(4) bond lengths are 2.39 Å. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to one B(3), two equivalent B(4), and four equivalent B(1) atoms. The Ta(2)-B(3) bond length is 2.51 Å. Both Ta(2)-B(4) bond lengths are 2.43 Å. All Ta(2)-B(1) bond lengths are 2.39 Å. In the third Ta site, Ta(3) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(2) atoms. The Ta(3)-B(4) bond length is 2.60 Å. Both Ta(3)-B(3) bond lengths are 2.41 Å. All Ta(3)-B(2) bond lengths are 2.39 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Ta(1), four equivalent Ta(2), and two equivalent B(4) atoms. Both B(1)-B(4) bond lengths are 1.87 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ti(1), one Ta(1), four equivalent Ta(3), and two equivalent B(3) atoms. Both B(2)-B(3) bond lengths are 1.86 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ti(1), one Ta(2), two equivalent Ta(3), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Ta(3), two equivalent Ta(2), four equivalent Ta(1), and two equivalent B(1) atoms.