TaW3B4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ta(1) is bonded in a 11-coordinate geometry to four equivalent W(2), one B(1), two equivalent B(2), and four equivalent B(3) atoms. There are three inequivalent W sites. In the first W site, W(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 W site, W(2) is bonded in a 11-coordinate geometry to four equivalent Ta(1), one B(3), two equivalent B(4), and four equivalent B(1) atoms. In the third W site, W(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 Ta(1), two equivalent W(1), four equivalent W(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ta(1), one W(1), four equivalent W(3), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ta(1), one W(2), two equivalent W(3), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one W(3), two equivalent W(2), four equivalent W(1), and two equivalent B(1) atoms.
TaW3B4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ta(1) is bonded in a 11-coordinate geometry to four equivalent W(2), one B(1), two equivalent B(2), and four equivalent B(3) atoms. All Ta(1)-W(2) bond lengths are 2.88 Å. The Ta(1)-B(1) bond length is 2.52 Å. Both Ta(1)-B(2) bond lengths are 2.39 Å. All Ta(1)-B(3) bond lengths are 2.35 Å. There are three inequivalent W sites. In the first W site, W(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(4) atoms. The W(1)-B(2) bond length is 2.50 Å. Both W(1)-B(1) bond lengths are 2.37 Å. All W(1)-B(4) bond lengths are 2.33 Å. In the second W site, W(2) is bonded in a 11-coordinate geometry to four equivalent Ta(1), one B(3), two equivalent B(4), and four equivalent B(1) atoms. The W(2)-B(3) bond length is 2.59 Å. Both W(2)-B(4) bond lengths are 2.36 Å. All W(2)-B(1) bond lengths are 2.33 Å. In the third W site, W(3) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(2) atoms. The W(3)-B(4) bond length is 2.47 Å. Both W(3)-B(3) bond lengths are 2.36 Å. All W(3)-B(2) bond lengths are 2.34 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Ta(1), two equivalent W(1), four equivalent W(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 Ta(1), one W(1), four equivalent W(3), and two equivalent B(3) atoms. Both B(2)-B(3) bond lengths are 1.85 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ta(1), one W(2), two equivalent W(3), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one W(3), two equivalent W(2), four equivalent W(1), and two equivalent B(1) atoms.