LiV3O5F is Ilmenite-derived 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 F(1) 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 F(1) atom to form a mixture of distorted corner and face-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 37-63°. 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 F(1) atom to form a mixture of distorted corner, edge, and face-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 52-63°. 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 F(1) atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 37-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) 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 third O site, O(3) 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 fourth O site, O(4) 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 fifth O site, O(5) 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. F(1) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom.
LiV3O5F is Ilmenite-derived 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 F(1) atom. The Li(1)-O(1) bond length is 2.55 Å. The Li(1)-O(2) bond length is 2.08 Å. The Li(1)-O(3) bond length is 1.98 Å. The Li(1)-O(4) bond length is 2.27 Å. The Li(1)-O(5) bond length is 2.36 Å. The Li(1)-F(1) bond length is 2.01 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 F(1) atom to form a mixture of distorted corner and face-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 37-63°. The V(1)-O(1) bond length is 2.13 Å. The V(1)-O(2) bond length is 2.01 Å. The V(1)-O(3) bond length is 2.09 Å. The V(1)-O(4) bond length is 2.02 Å. The V(1)-O(5) bond length is 1.91 Å. The V(1)-F(1) bond length is 2.22 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 F(1) atom to form a mixture of distorted corner, edge, and face-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 52-63°. The V(2)-O(1) bond length is 1.83 Å. The V(2)-O(2) bond length is 2.01 Å. The V(2)-O(3) bond length is 1.98 Å. The V(2)-O(4) bond length is 1.86 Å. The V(2)-O(5) bond length is 1.99 Å. The V(2)-F(1) bond length is 2.26 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 F(1) atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedral tilt angles range from 37-52°. The V(3)-O(1) bond length is 2.05 Å. The V(3)-O(2) bond length is 1.96 Å. The V(3)-O(3) bond length is 1.96 Å. The V(3)-O(4) bond length is 2.10 Å. The V(3)-O(5) bond length is 2.04 Å. The V(3)-F(1) bond length is 2.13 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) 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 third O site, O(3) 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 fourth O site, O(4) 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 fifth O site, O(5) 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. F(1) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one V(2), and one V(3) atom.