LiV3O6 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. Li(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. There are three 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 a mixture of distorted face, corner, and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. 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 a mixture of face and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. In the third V site, V(3) 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 a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-49°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom.
LiV3O6 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. Li(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 Li(1)-O(1) bond length is 2.36 Å. The Li(1)-O(2) bond length is 2.44 Å. The Li(1)-O(3) bond length is 2.29 Å. The Li(1)-O(4) bond length is 2.05 Å. The Li(1)-O(5) bond length is 2.05 Å. The Li(1)-O(6) bond length is 2.02 Å. There are three 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 a mixture of distorted face, corner, and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. The V(1)-O(1) bond length is 1.82 Å. The V(1)-O(2) bond length is 1.92 Å. The V(1)-O(3) bond length is 2.01 Å. The V(1)-O(4) bond length is 2.13 Å. The V(1)-O(5) bond length is 1.98 Å. The V(1)-O(6) bond length is 2.00 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 a mixture of face and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-59°. The V(2)-O(1) bond length is 2.07 Å. The V(2)-O(2) bond length is 1.99 Å. The V(2)-O(3) bond length is 2.01 Å. The V(2)-O(4) bond length is 2.10 Å. The V(2)-O(5) bond length is 2.03 Å. The V(2)-O(6) bond length is 2.12 Å. In the third V site, V(3) 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 a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 37-49°. The V(3)-O(1) bond length is 2.14 Å. The V(3)-O(2) bond length is 2.02 Å. The V(3)-O(3) bond length is 1.97 Å. The V(3)-O(4) bond length is 1.84 Å. The V(3)-O(5) bond length is 1.99 Å. The V(3)-O(6) bond length is 1.92 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(2), and one V(3) atom to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom.