LiV2F7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. In the second V site, V(2) is bonded to one F(4), one F(5), two equivalent F(6), and two equivalent F(7) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 33-36°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms.
LiV2F7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. The Li(1)-F(3) bond length is 2.22 Å. There is one shorter (2.02 Å) and one longer (2.29 Å) Li(1)-F(1) bond length. There is one shorter (1.97 Å) and one longer (2.01 Å) Li(1)-F(2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. The V(1)-F(1) bond length is 1.92 Å. The V(1)-F(2) bond length is 1.94 Å. The V(1)-F(4) bond length is 1.99 Å. The V(1)-F(5) bond length is 1.98 Å. Both V(1)-F(3) bond lengths are 2.03 Å. In the second V site, V(2) is bonded to one F(4), one F(5), two equivalent F(6), and two equivalent F(7) atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles range from 33-36°. The V(2)-F(4) bond length is 1.96 Å. The V(2)-F(5) bond length is 2.00 Å. Both V(2)-F(6) bond lengths are 1.97 Å. There is one shorter (1.95 Å) and one longer (2.00 Å) V(2)-F(7) bond length. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms.