NiV2O6 crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Ni(1) atom.
NiV2O6 crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The V(1)-O(1) bond length is 1.75 Å. The V(1)-O(2) bond length is 1.80 Å. The V(1)-O(3) bond length is 1.71 Å. The V(1)-O(4) bond length is 2.37 Å. The V(1)-O(5) bond length is 2.03 Å. The V(1)-O(6) bond length is 2.14 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The V(2)-O(1) bond length is 2.17 Å. The V(2)-O(2) bond length is 2.05 Å. The V(2)-O(3) bond length is 2.36 Å. The V(2)-O(4) bond length is 1.70 Å. The V(2)-O(5) bond length is 1.79 Å. The V(2)-O(6) bond length is 1.75 Å. Ni(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Ni(1)-O(1) bond length is 2.05 Å. The Ni(1)-O(2) bond length is 2.06 Å. The Ni(1)-O(3) bond length is 2.04 Å. The Ni(1)-O(4) bond length is 2.10 Å. The Ni(1)-O(5) bond length is 2.03 Å. The Ni(1)-O(6) bond length is 2.06 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one Ni(1) atom.