TaCoB crystallizes in the orthorhombic Pmmn space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to two equivalent Co(2), three equivalent Co(1), two equivalent B(2), and three equivalent B(1) atoms. In the second Ta site, Ta(2) is bonded in a 12-coordinate geometry to two equivalent Co(2), two equivalent Co(3), three equivalent Co(1), one B(3), two equivalent B(1), and two equivalent B(2) atoms. In the third Ta site, Ta(3) is bonded in a 11-coordinate geometry to two equivalent Co(3), four equivalent Co(2), one B(3), and four equivalent B(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to three equivalent Ta(1), three equivalent Ta(2), two equivalent Co(1), one B(2), and three equivalent B(1) atoms. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), one Co(2), one Co(3), one B(1), one B(2), and two equivalent B(3) atoms. In the third Co site, Co(3) is bonded in a 12-coordinate geometry to two equivalent Ta(3), four equivalent Ta(2), two equivalent Co(2), two equivalent B(2), and two 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 Ta(2), three equivalent Ta(1), one Co(2), and three equivalent Co(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), one Co(1), one Co(2), and one Co(3) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ta(3), two equivalent Ta(2), two equivalent Co(3), and four equivalent Co(2) atoms.
TaCoB crystallizes in the orthorhombic Pmmn space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to two equivalent Co(2), three equivalent Co(1), two equivalent B(2), and three equivalent B(1) atoms. Both Ta(1)-Co(2) bond lengths are 2.68 Å. There are two shorter (2.65 Å) and one longer (2.77 Å) Ta(1)-Co(1) bond length. Both Ta(1)-B(2) bond lengths are 2.43 Å. There are two shorter (2.42 Å) and one longer (2.47 Å) Ta(1)-B(1) bond length. In the second Ta site, Ta(2) is bonded in a 12-coordinate geometry to two equivalent Co(2), two equivalent Co(3), three equivalent Co(1), one B(3), two equivalent B(1), and two equivalent B(2) atoms. Both Ta(2)-Co(2) bond lengths are 2.69 Å. Both Ta(2)-Co(3) bond lengths are 2.69 Å. There are two shorter (2.57 Å) and one longer (2.63 Å) Ta(2)-Co(1) bond length. The Ta(2)-B(3) bond length is 2.45 Å. Both Ta(2)-B(1) bond lengths are 2.43 Å. Both Ta(2)-B(2) bond lengths are 2.42 Å. In the third Ta site, Ta(3) is bonded in a 11-coordinate geometry to two equivalent Co(3), four equivalent Co(2), one B(3), and four equivalent B(2) atoms. Both Ta(3)-Co(3) bond lengths are 2.64 Å. All Ta(3)-Co(2) bond lengths are 2.67 Å. The Ta(3)-B(3) bond length is 2.43 Å. All Ta(3)-B(2) bond lengths are 2.42 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to three equivalent Ta(1), three equivalent Ta(2), two equivalent Co(1), one B(2), and three equivalent B(1) atoms. Both Co(1)-Co(1) bond lengths are 2.50 Å. The Co(1)-B(2) bond length is 2.26 Å. There are two shorter (2.11 Å) and one longer (2.26 Å) Co(1)-B(1) bond length. In the second Co site, Co(2) is bonded in a 12-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), one Co(2), one Co(3), one B(1), one B(2), and two equivalent B(3) atoms. The Co(2)-Co(2) bond length is 2.42 Å. The Co(2)-Co(3) bond length is 2.42 Å. The Co(2)-B(1) bond length is 2.32 Å. The Co(2)-B(2) bond length is 2.29 Å. Both Co(2)-B(3) bond lengths are 2.15 Å. In the third Co site, Co(3) is bonded in a 12-coordinate geometry to two equivalent Ta(3), four equivalent Ta(2), two equivalent Co(2), two equivalent B(2), and two equivalent B(3) atoms. Both Co(3)-B(2) bond lengths are 2.31 Å. Both Co(3)-B(3) bond lengths are 2.16 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ta(2), three equivalent Ta(1), one Co(2), and three equivalent Co(1) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), one Co(1), one Co(2), and one Co(3) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ta(3), two equivalent Ta(2), two equivalent Co(3), and four equivalent Co(2) atoms.