Nb5V5Si6 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the third V site, V(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), two equivalent V(1), and two equivalent V(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), two equivalent V(1), and two equivalent V(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), one V(2), and two equivalent V(3) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to four equivalent Nb(1), one V(2), two equivalent V(1), and two equivalent V(3) atoms.
Nb5V5Si6 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. The Nb(1)-Si(1) bond length is 2.65 Å. The Nb(1)-Si(3) bond length is 2.65 Å. There is one shorter (2.62 Å) and one longer (2.63 Å) Nb(1)-Si(2) bond length. There is one shorter (2.63 Å) and one longer (2.66 Å) Nb(1)-Si(4) bond length. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. The Nb(2)-Si(1) bond length is 2.88 Å. Both Nb(2)-Si(2) bond lengths are 2.57 Å. Both Nb(2)-Si(3) bond lengths are 2.84 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. The V(1)-Si(1) bond length is 2.48 Å. There is one shorter (2.47 Å) and one longer (2.62 Å) V(1)-Si(2) bond length. Both V(1)-Si(4) bond lengths are 2.78 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. The V(2)-Si(3) bond length is 2.73 Å. Both V(2)-Si(1) bond lengths are 2.79 Å. Both V(2)-Si(4) bond lengths are 2.50 Å. In the third V site, V(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. The V(3)-Si(3) bond length is 2.49 Å. Both V(3)-Si(2) bond lengths are 2.78 Å. There is one shorter (2.44 Å) and one longer (2.62 Å) V(3)-Si(4) bond length. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), two equivalent V(1), and two equivalent V(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), two equivalent V(1), and two equivalent V(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), one V(2), and two equivalent V(3) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to four equivalent Nb(1), one V(2), two equivalent V(1), and two equivalent V(3) atoms.