LiVOF4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(2), one F(3), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(11), one F(6), one F(7), and one F(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(4), one F(1), one F(12), one F(13), one F(15), and one F(2) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(3), one F(10), one F(14), one F(16), one F(4), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(15), one F(16), and one F(2) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one F(12), one F(7), one F(8), and one F(9) atom. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(2), one F(11), one F(14), one F(3), and one F(5) atom. In the fourth V site, V(4) is bonded in a distorted trigonal bipyramidal geometry to one O(3), one F(10), one F(13), one F(4), and one F(6) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one V(3) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Li(4) and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one V(2) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(3) and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one V(1) atom. In the third F site, F(3) is bonded in a water-like geometry to one Li(1) and one V(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Li(4) and one V(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(1) and one V(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one V(4) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Li(2) and one V(2) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the ninth F site, F(9) is bonded in a water-like geometry to one Li(2) and one V(2) atom. In the tenth F site, F(10) is bonded in a distorted L-shaped geometry to one Li(4) and one V(4) atom. In the eleventh F site, F(11) is bonded in a bent 120 degrees geometry to one Li(2) and one V(3) atom. In the twelfth F site, F(12) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one V(2) atom. In the thirteenth F site, F(13) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one V(4) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one Li(4) and one V(3) atom. In the fifteenth F site, F(15) is bonded in a distorted water-like geometry to one Li(3) and one V(1) atom. In the sixteenth F site, F(16) is bonded in a bent 120 degrees geometry to one Li(4) and one V(1) atom.
LiVOF4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(2), one F(3), one F(5), and one F(8) atom. The Li(1)-F(2) bond length is 2.01 Å. The Li(1)-F(3) bond length is 2.17 Å. The Li(1)-F(5) bond length is 1.93 Å. The Li(1)-F(8) bond length is 1.90 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(11), one F(6), one F(7), and one F(9) atom. The Li(2)-F(11) bond length is 1.98 Å. The Li(2)-F(6) bond length is 1.94 Å. The Li(2)-F(7) bond length is 1.92 Å. The Li(2)-F(9) bond length is 2.00 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(4), one F(1), one F(12), one F(13), one F(15), and one F(2) atom. The Li(3)-O(4) bond length is 2.22 Å. The Li(3)-F(1) bond length is 2.04 Å. The Li(3)-F(12) bond length is 2.11 Å. The Li(3)-F(13) bond length is 1.96 Å. The Li(3)-F(15) bond length is 2.39 Å. The Li(3)-F(2) bond length is 2.38 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(3), one F(10), one F(14), one F(16), one F(4), and one F(6) atom. The Li(4)-O(3) bond length is 2.26 Å. The Li(4)-F(10) bond length is 2.41 Å. The Li(4)-F(14) bond length is 1.97 Å. The Li(4)-F(16) bond length is 1.99 Å. The Li(4)-F(4) bond length is 2.04 Å. The Li(4)-F(6) bond length is 2.40 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(15), one F(16), and one F(2) atom. The V(1)-O(1) bond length is 1.64 Å. The V(1)-F(1) bond length is 1.84 Å. The V(1)-F(15) bond length is 1.80 Å. The V(1)-F(16) bond length is 1.83 Å. The V(1)-F(2) bond length is 1.86 Å. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one F(12), one F(7), one F(8), and one F(9) atom. The V(2)-O(1) bond length is 2.35 Å. The V(2)-O(4) bond length is 1.63 Å. The V(2)-F(12) bond length is 1.83 Å. The V(2)-F(7) bond length is 1.92 Å. The V(2)-F(8) bond length is 1.84 Å. The V(2)-F(9) bond length is 1.84 Å. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(2), one F(11), one F(14), one F(3), and one F(5) atom. The V(3)-O(2) bond length is 1.62 Å. The V(3)-F(11) bond length is 1.84 Å. The V(3)-F(14) bond length is 1.84 Å. The V(3)-F(3) bond length is 1.82 Å. The V(3)-F(5) bond length is 1.85 Å. In the fourth V site, V(4) is bonded in a distorted trigonal bipyramidal geometry to one O(3), one F(10), one F(13), one F(4), and one F(6) atom. The V(4)-O(3) bond length is 1.62 Å. The V(4)-F(10) bond length is 1.81 Å. The V(4)-F(13) bond length is 1.84 Å. The V(4)-F(4) bond length is 1.85 Å. The V(4)-F(6) bond length is 1.86 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one V(3) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Li(4) and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one V(2) atom. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(3) and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one V(1) atom. In the third F site, F(3) is bonded in a water-like geometry to one Li(1) and one V(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Li(4) and one V(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(1) and one V(3) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one V(4) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Li(2) and one V(2) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the ninth F site, F(9) is bonded in a water-like geometry to one Li(2) and one V(2) atom. In the tenth F site, F(10) is bonded in a distorted L-shaped geometry to one Li(4) and one V(4) atom. In the eleventh F site, F(11) is bonded in a bent 120 degrees geometry to one Li(2) and one V(3) atom. In the twelfth F site, F(12) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one V(2) atom. In the thirteenth F site, F(13) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one V(4) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one Li(4) and one V(3) atom. In the fifteenth F site, F(15) is bonded in a distorted water-like geometry to one Li(3) and one V(1) atom. In the sixteenth F site, F(16) is bonded in a bent 120 degrees geometry to one Li(4) and one V(1) atom.