LiVOF3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(5), and one F(6) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(2), one F(5), and one F(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(3), one F(4), one F(5), and one F(6) atom to form edge-sharing VO2F4 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form edge-sharing VO2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), and one V(2) atom to form distorted corner-sharing OLi2V2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), and one V(2) atom to form distorted corner-sharing OLi2V2 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(2) and one V(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom.
LiVOF3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(1), one F(5), and one F(6) atom. The Li(1)-O(1) bond length is 2.41 Å. The Li(1)-O(2) bond length is 2.19 Å. The Li(1)-F(1) bond length is 1.87 Å. The Li(1)-F(5) bond length is 2.05 Å. The Li(1)-F(6) bond length is 1.97 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(2), one F(5), and one F(6) atom. The Li(2)-O(1) bond length is 2.23 Å. The Li(2)-O(2) bond length is 2.27 Å. The Li(2)-F(2) bond length is 1.91 Å. The Li(2)-F(5) bond length is 1.94 Å. The Li(2)-F(6) bond length is 2.09 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(3), one F(4), one F(5), and one F(6) atom to form edge-sharing VO2F4 octahedra. The V(1)-O(1) bond length is 1.76 Å. The V(1)-O(2) bond length is 2.00 Å. The V(1)-F(3) bond length is 1.93 Å. The V(1)-F(4) bond length is 2.00 Å. The V(1)-F(5) bond length is 1.93 Å. The V(1)-F(6) bond length is 1.93 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form edge-sharing VO2F4 octahedra. The V(2)-O(1) bond length is 2.03 Å. The V(2)-O(2) bond length is 1.78 Å. The V(2)-F(1) bond length is 1.85 Å. The V(2)-F(2) bond length is 1.86 Å. The V(2)-F(3) bond length is 2.07 Å. The V(2)-F(4) bond length is 2.01 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), and one V(2) atom to form distorted corner-sharing OLi2V2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one V(1), and one V(2) atom to form distorted corner-sharing OLi2V2 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(2) and one V(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom.