V3ReB4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent V sites. In the first V site, V(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 V site, V(2) is bonded in a 7-coordinate geometry to four equivalent Re(1), one B(3), two equivalent B(4), and four equivalent B(1) atoms. In the third V site, V(3) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(2) atoms. Re(1) is bonded in a 11-coordinate geometry to four equivalent V(2), one B(1), two equivalent B(2), and four equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent V(1), four equivalent V(2), one Re(1), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one V(1), four equivalent V(3), two equivalent Re(1), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one V(2), two equivalent V(3), four equivalent Re(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one V(3), two equivalent V(2), four equivalent V(1), and two equivalent B(1) atoms.
V3ReB4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(4) atoms. The V(1)-B(2) bond length is 2.30 Å. Both V(1)-B(1) bond lengths are 2.25 Å. All V(1)-B(4) bond lengths are 2.23 Å. In the second V site, V(2) is bonded in a 7-coordinate geometry to four equivalent Re(1), one B(3), two equivalent B(4), and four equivalent B(1) atoms. All V(2)-Re(1) bond lengths are 2.73 Å. The V(2)-B(3) bond length is 2.47 Å. Both V(2)-B(4) bond lengths are 2.26 Å. All V(2)-B(1) bond lengths are 2.23 Å. In the third V site, V(3) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(2) atoms. The V(3)-B(4) bond length is 2.33 Å. Both V(3)-B(3) bond lengths are 2.25 Å. All V(3)-B(2) bond lengths are 2.22 Å. Re(1) is bonded in a 11-coordinate geometry to four equivalent V(2), one B(1), two equivalent B(2), and four equivalent B(3) atoms. The Re(1)-B(1) bond length is 2.36 Å. Both Re(1)-B(2) bond lengths are 2.36 Å. All Re(1)-B(3) bond lengths are 2.27 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent V(1), four equivalent V(2), one Re(1), and two equivalent B(4) atoms. Both B(1)-B(4) bond lengths are 1.80 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to one V(1), four equivalent V(3), two equivalent Re(1), and two equivalent B(3) atoms. Both B(2)-B(3) bond lengths are 1.81 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to one V(2), two equivalent V(3), four equivalent Re(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one V(3), two equivalent V(2), four equivalent V(1), and two equivalent B(1) atoms.