LiV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(9), one F(1), one F(4), and one F(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(7), one F(2), one F(7), and one F(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(8), one F(3), one F(5), and one F(9) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(5), one O(8), one F(3), one F(5), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the second V site, V(2) is bonded to one O(1), one O(6), one O(9), one F(3), one F(5), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. In the third V site, V(3) is bonded to one O(2), one O(3), one O(7), one F(2), one F(7), and one F(8) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(7), one F(1), one F(2), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fifth V site, V(5) is bonded to one O(3), one O(5), one O(8), one F(7), one F(8), and one F(9) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-42°. In the sixth V site, V(6) is bonded to one O(4), one O(6), one O(9), one F(1), one F(4), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one V(6) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(5) atom.
LiV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(9), one F(1), one F(4), and one F(6) atom. The Li(1)-O(4) bond length is 2.29 Å. The Li(1)-O(6) bond length is 2.07 Å. The Li(1)-O(9) bond length is 2.03 Å. The Li(1)-F(1) bond length is 2.05 Å. The Li(1)-F(4) bond length is 2.32 Å. The Li(1)-F(6) bond length is 2.02 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(7), one F(2), one F(7), and one F(8) atom. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(3) bond length is 2.23 Å. The Li(2)-O(7) bond length is 2.04 Å. The Li(2)-F(2) bond length is 1.99 Å. The Li(2)-F(7) bond length is 2.24 Å. The Li(2)-F(8) bond length is 2.19 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(8), one F(3), one F(5), and one F(9) atom. The Li(3)-O(1) bond length is 2.26 Å. The Li(3)-O(5) bond length is 2.05 Å. The Li(3)-O(8) bond length is 2.13 Å. The Li(3)-F(3) bond length is 2.34 Å. The Li(3)-F(5) bond length is 2.06 Å. The Li(3)-F(9) bond length is 2.02 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(5), one O(8), one F(3), one F(5), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. The V(1)-O(1) bond length is 1.71 Å. The V(1)-O(5) bond length is 1.99 Å. The V(1)-O(8) bond length is 1.99 Å. The V(1)-F(3) bond length is 2.02 Å. The V(1)-F(5) bond length is 2.00 Å. The V(1)-F(9) bond length is 2.00 Å. In the second V site, V(2) is bonded to one O(1), one O(6), one O(9), one F(3), one F(5), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. The V(2)-O(1) bond length is 2.05 Å. The V(2)-O(6) bond length is 1.73 Å. The V(2)-O(9) bond length is 1.85 Å. The V(2)-F(3) bond length is 2.00 Å. The V(2)-F(5) bond length is 2.14 Å. The V(2)-F(6) bond length is 1.99 Å. In the third V site, V(3) is bonded to one O(2), one O(3), one O(7), one F(2), one F(7), and one F(8) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. The V(3)-O(2) bond length is 1.86 Å. The V(3)-O(3) bond length is 2.02 Å. The V(3)-O(7) bond length is 2.03 Å. The V(3)-F(2) bond length is 2.07 Å. The V(3)-F(7) bond length is 1.98 Å. The V(3)-F(8) bond length is 2.04 Å. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(7), one F(1), one F(2), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. The V(4)-O(2) bond length is 1.87 Å. The V(4)-O(4) bond length is 2.03 Å. The V(4)-O(7) bond length is 1.72 Å. The V(4)-F(1) bond length is 2.12 Å. The V(4)-F(2) bond length is 2.02 Å. The V(4)-F(4) bond length is 2.02 Å. In the fifth V site, V(5) is bonded to one O(3), one O(5), one O(8), one F(7), one F(8), and one F(9) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-42°. The V(5)-O(3) bond length is 1.70 Å. The V(5)-O(5) bond length is 1.77 Å. The V(5)-O(8) bond length is 1.73 Å. The V(5)-F(7) bond length is 2.13 Å. The V(5)-F(8) bond length is 2.05 Å. The V(5)-F(9) bond length is 2.19 Å. In the sixth V site, V(6) is bonded to one O(4), one O(6), one O(9), one F(1), one F(4), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. The V(6)-O(4) bond length is 1.73 Å. The V(6)-O(6) bond length is 2.01 Å. The V(6)-O(9) bond length is 1.91 Å. The V(6)-F(1) bond length is 2.04 Å. The V(6)-F(4) bond length is 1.98 Å. The V(6)-F(6) bond length is 2.11 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one V(6) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(5) atom.