NiVO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the third O site, O(3) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids.
NiVO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The V(1)-O(1) bond length is 1.83 Å. The V(1)-O(2) bond length is 1.97 Å. The V(1)-O(3) bond length is 2.04 Å. The V(1)-O(4) bond length is 1.85 Å. The V(1)-O(5) bond length is 1.81 Å. The V(1)-O(6) bond length is 2.07 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted VO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Ni(1)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. The V(2)-O(1) bond length is 2.09 Å. The V(2)-O(2) bond length is 2.01 Å. The V(2)-O(3) bond length is 1.96 Å. The V(2)-O(4) bond length is 2.11 Å. The V(2)-O(5) bond length is 2.14 Å. The V(2)-O(6) bond length is 1.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with six equivalent V(2)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. The Ni(1)-O(1) bond length is 2.08 Å. The Ni(1)-O(2) bond length is 2.08 Å. The Ni(1)-O(3) bond length is 2.08 Å. The Ni(1)-O(4) bond length is 2.08 Å. The Ni(1)-O(5) bond length is 2.08 Å. The Ni(1)-O(6) bond length is 2.10 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent V(2)O6 octahedra, corners with six equivalent V(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-62°. The Ni(2)-O(1) bond length is 2.24 Å. The Ni(2)-O(2) bond length is 2.00 Å. The Ni(2)-O(3) bond length is 2.00 Å. The Ni(2)-O(4) bond length is 2.21 Å. The Ni(2)-O(5) bond length is 2.22 Å. The Ni(2)-O(6) bond length is 1.99 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the third O site, O(3) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the fourth O site, O(4) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one V(1), one V(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OV2Ni2 trigonal pyramids.