Ta3Re3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one B(1), one B(2), and two equivalent B(3) atoms. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one Re(1), two equivalent B(1), and four equivalent B(3) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 11-coordinate geometry to one Ta(2), four equivalent Ta(1), two equivalent B(2), and four equivalent B(3) atoms. In the second Re site, Re(2) is bonded in a 10-coordinate geometry to four equivalent Ta(1), two equivalent B(1), 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(1), two equivalent Ta(2), four equivalent Re(2), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ta(1), two equivalent Re(1), four equivalent Re(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), two equivalent Re(1), two equivalent Re(2), and one B(3) atom.
Ta3Re3B4 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one B(1), one B(2), and two equivalent B(3) atoms. Both Ta(1)-Re(1) bond lengths are 2.77 Å. There are two shorter (2.82 Å) and two longer (2.88 Å) Ta(1)-Re(2) bond lengths. The Ta(1)-B(1) bond length is 2.54 Å. The Ta(1)-B(2) bond length is 2.40 Å. There is one shorter (2.48 Å) and one longer (2.50 Å) Ta(1)-B(3) bond length. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one Re(1), two equivalent B(1), and four equivalent B(3) atoms. The Ta(2)-Re(1) bond length is 2.77 Å. Both Ta(2)-B(1) bond lengths are 2.42 Å. All Ta(2)-B(3) bond lengths are 2.43 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 11-coordinate geometry to one Ta(2), four equivalent Ta(1), two equivalent B(2), and four equivalent B(3) atoms. Both Re(1)-B(2) bond lengths are 2.78 Å. All Re(1)-B(3) bond lengths are 2.29 Å. In the second Re site, Re(2) is bonded in a 10-coordinate geometry to four equivalent Ta(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. Both Re(2)-B(1) bond lengths are 2.31 Å. Both Re(2)-B(2) bond lengths are 2.34 Å. Both Re(2)-B(3) bond lengths are 2.35 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(1), two equivalent Ta(2), four equivalent Re(2), and one B(2) atom. The B(1)-B(2) bond length is 2.12 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Ta(1), two equivalent Re(1), four equivalent Re(2), and one B(1) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Ta(1), two equivalent Ta(2), two equivalent Re(1), two equivalent Re(2), and one B(3) atom. The B(3)-B(3) bond length is 2.27 Å.